Molecule SMILES: OCC1CC2(CN12)C=O
Rotational constants A, B, C (GHz): 4.55125, 0.93563, 0.86626
Dipole moment mu (Debye): 2.1785
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1330.7106
Zero-point vibrational energy (Hartree): 0.146727
Internal energy at 0 K (Hartree): -439.040573
Internal energy at 298.15 K (Hartree): -439.031865
Enthalpy at 298.15 K (Hartree): -439.030921
Free energy at 298.15 K (Hartree): -439.074308
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1722.1764876851
Atomization energy at 298.15 K (kcal/mol): -1732.7098537591
Atomization enthalpy at 298.15 K (kcal/mol): -1742.785765772
Atomization free energy at 298.15 K (kcal/mol): -1600.2119559181