Molecule SMILES: O=CC12C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.48978, 1.66131, 1.46494
Dipole moment mu (Debye): 2.2943
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 906.0736
Zero-point vibrational energy (Hartree): 0.125057
Internal energy at 0 K (Hartree): -400.664911
Internal energy at 298.15 K (Hartree): -400.65823
Enthalpy at 298.15 K (Hartree): -400.657286
Free energy at 298.15 K (Hartree): -400.696329
Heat capacity at 298.15 K (cal/mol K): 26.148
Atomization energy at 0 K (kcal/mol): -1623.4636744041
Atomization energy at 298.15 K (kcal/mol): -1633.492523242
Atomization enthalpy at 298.15 K (kcal/mol): -1642.382443245
Atomization free energy at 298.15 K (kcal/mol): -1513.6721897281