Molecule SMILES: OCC1N2CCC12C=O
Rotational constants A, B, C (GHz): 2.35433, 1.30157, 1.02166
Dipole moment mu (Debye): 4.2004
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1209.9123
Zero-point vibrational energy (Hartree): 0.146519
Internal energy at 0 K (Hartree): -439.035366
Internal energy at 298.15 K (Hartree): -439.026453
Enthalpy at 298.15 K (Hartree): -439.025509
Free energy at 298.15 K (Hartree): -439.06969
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1718.9090483221
Atomization energy at 298.15 K (kcal/mol): -1729.3137750511
Atomization enthalpy at 298.15 K (kcal/mol): -1739.389687064
Atomization free energy at 298.15 K (kcal/mol): -1597.314119356