Molecule SMILES: O=CCN1CC1C1CO1
Rotational constants A, B, C (GHz): 3.6058, 0.90145, 0.80305
Dipole moment mu (Debye): 4.2712
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1423.6928
Zero-point vibrational energy (Hartree): 0.145328
Internal energy at 0 K (Hartree): -439.02632
Internal energy at 298.15 K (Hartree): -439.017294
Enthalpy at 298.15 K (Hartree): -439.016349
Free energy at 298.15 K (Hartree): -439.061492
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1713.232601908
Atomization energy at 298.15 K (kcal/mol): -1723.56642012
Atomization enthalpy at 298.15 K (kcal/mol): -1733.641704624
Atomization free energy at 298.15 K (kcal/mol): -1592.169800574