Molecule SMILES: O=C1CCN1CC1CO1
Rotational constants A, B, C (GHz): 3.78568, 0.96006, 0.81466
Dipole moment mu (Debye): 2.513
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1392.826
Zero-point vibrational energy (Hartree): 0.147529
Internal energy at 0 K (Hartree): -439.080913
Internal energy at 298.15 K (Hartree): -439.07224
Enthalpy at 298.15 K (Hartree): -439.071296
Free energy at 298.15 K (Hartree): -439.115803
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1747.4902007451
Atomization energy at 298.15 K (kcal/mol): -1758.0455296341
Atomization enthalpy at 298.15 K (kcal/mol): -1768.121441647
Atomization free energy at 298.15 K (kcal/mol): -1626.2504418731