Molecule SMILES: O=C1C2C3C1C1(CC1)N23
Rotational constants A, B, C (GHz): 3.33938, 1.60763, 1.34735
Dipole moment mu (Debye): 2.3795
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 959.4427
Zero-point vibrational energy (Hartree): 0.124327
Internal energy at 0 K (Hartree): -400.675866
Internal energy at 298.15 K (Hartree): -400.669021
Enthalpy at 298.15 K (Hartree): -400.668077
Free energy at 298.15 K (Hartree): -400.707004
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1630.3380354991
Atomization energy at 298.15 K (kcal/mol): -1640.2639728611
Atomization enthalpy at 298.15 K (kcal/mol): -1649.153892864
Atomization free energy at 298.15 K (kcal/mol): -1520.3708483031