Molecule SMILES: O=CC1C2C3CCN1C23
Rotational constants A, B, C (GHz): 2.91467, 1.7253, 1.487
Dipole moment mu (Debye): 2.9407
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 939.9293
Zero-point vibrational energy (Hartree): 0.149317
Internal energy at 0 K (Hartree): -401.909061
Internal energy at 298.15 K (Hartree): -401.901998
Enthalpy at 298.15 K (Hartree): -401.901054
Free energy at 298.15 K (Hartree): -401.940628
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1776.3273768401
Atomization energy at 298.15 K (kcal/mol): -1787.8936227281
Atomization enthalpy at 298.15 K (kcal/mol): -1797.969534741
Atomization free energy at 298.15 K (kcal/mol): -1653.258429233