Molecule SMILES: OC1C2C3CN2CC13O
Rotational constants A, B, C (GHz): 2.75358, 1.82642, 1.48713
Dipole moment mu (Debye): 2.1796
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 930.7801
Zero-point vibrational energy (Hartree): 0.14929
Internal energy at 0 K (Hartree): -439.012976
Internal energy at 298.15 K (Hartree): -439.00578
Enthalpy at 298.15 K (Hartree): -439.004836
Free energy at 298.15 K (Hartree): -439.04404
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1704.859121812
Atomization energy at 298.15 K (kcal/mol): -1716.3412814941
Atomization enthalpy at 298.15 K (kcal/mol): -1726.417193507
Atomization free energy at 298.15 K (kcal/mol): -1581.2185135061