Molecule SMILES: O=CC1C2N1CC21CO1
Rotational constants A, B, C (GHz): 4.5047, 0.96061, 0.8858
Dipole moment mu (Debye): 2.3325
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1284.4274
Zero-point vibrational energy (Hartree): 0.122803
Internal energy at 0 K (Hartree): -437.813824
Internal energy at 298.15 K (Hartree): -437.80605
Enthalpy at 298.15 K (Hartree): -437.805106
Free energy at 298.15 K (Hartree): -437.8465
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1580.2320693581
Atomization energy at 298.15 K (kcal/mol): -1589.57442335
Atomization enthalpy at 298.15 K (kcal/mol): -1598.464343353
Atomization free energy at 298.15 K (kcal/mol): -1470.973967332