Molecule SMILES: O=C1CC2C3CN1C23
Rotational constants A, B, C (GHz): 4.1894, 2.33274, 1.88315
Dipole moment mu (Debye): 3.9537
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 718.8772
Zero-point vibrational energy (Hartree): 0.121068
Internal energy at 0 K (Hartree): -362.639316
Internal energy at 298.15 K (Hartree): -362.633543
Enthalpy at 298.15 K (Hartree): -362.632599
Free energy at 298.15 K (Hartree): -362.669102
Heat capacity at 298.15 K (cal/mol K): 23.314
Atomization energy at 0 K (kcal/mol): -1511.2506324971
Atomization energy at 298.15 K (kcal/mol): -1520.9600792541
Atomization enthalpy at 298.15 K (kcal/mol): -1529.257630761
Atomization free energy at 298.15 K (kcal/mol): -1409.562171538