Molecule SMILES: CCC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.50494, 1.89332, 1.4002
Dipole moment mu (Debye): 3.1255
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 965.7509
Zero-point vibrational energy (Hartree): 0.151933
Internal energy at 0 K (Hartree): -384.928127
Internal energy at 298.15 K (Hartree): -384.91945
Enthalpy at 298.15 K (Hartree): -384.918506
Free energy at 298.15 K (Hartree): -384.962
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1704.0678329631
Atomization energy at 298.15 K (kcal/mol): -1714.620651816
Atomization enthalpy at 298.15 K (kcal/mol): -1724.697191338
Atomization free energy at 298.15 K (kcal/mol): -1584.939641876