Molecule SMILES: OCC1(O)CCC(=O)C1
Rotational constants A, B, C (GHz): 2.63497, 1.20579, 1.0578
Dipole moment mu (Debye): 3.5291
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1201.8775
Zero-point vibrational energy (Hartree): 0.158001
Internal energy at 0 K (Hartree): -460.192529
Internal energy at 298.15 K (Hartree): -460.183461
Enthalpy at 298.15 K (Hartree): -460.182516
Free energy at 298.15 K (Hartree): -460.226439
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1829.4585638701
Atomization energy at 298.15 K (kcal/mol): -1840.6545794481
Atomization enthalpy at 298.15 K (kcal/mol): -1851.3228599571
Atomization free energy at 298.15 K (kcal/mol): -1700.9704485391