Molecule SMILES: OCCN1C2CC1C2=O
Rotational constants A, B, C (GHz): 2.82149, 1.23666, 1.11699
Dipole moment mu (Debye): 3.1493
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1164.0377
Zero-point vibrational energy (Hartree): 0.146755
Internal energy at 0 K (Hartree): -439.014823
Internal energy at 298.15 K (Hartree): -439.006324
Enthalpy at 298.15 K (Hartree): -439.00538
Free energy at 298.15 K (Hartree): -439.048422
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1706.018130935
Atomization energy at 298.15 K (kcal/mol): -1716.6826463901
Atomization enthalpy at 298.15 K (kcal/mol): -1726.758558403
Atomization free energy at 298.15 K (kcal/mol): -1583.968257944