Molecule SMILES: O=C1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.7288, 2.34078, 2.21623
Dipole moment mu (Debye): 2.5413
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 692.5573
Zero-point vibrational energy (Hartree): 0.122369
Internal energy at 0 K (Hartree): -362.670115
Internal energy at 298.15 K (Hartree): -362.664623
Enthalpy at 298.15 K (Hartree): -362.663679
Free energy at 298.15 K (Hartree): -362.699523
Heat capacity at 298.15 K (cal/mol K): 22.566
Atomization energy at 0 K (kcal/mol): -1530.5772821881
Atomization energy at 298.15 K (kcal/mol): -1540.463058974
Atomization enthalpy at 298.15 K (kcal/mol): -1548.760610481
Atomization free energy at 298.15 K (kcal/mol): -1428.6516228271