Molecule SMILES: O=CC(=O)CCC1CO1
Rotational constants A, B, C (GHz): 3.86181, 0.7131, 0.62902
Dipole moment mu (Debye): 1.8391
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1702.6898
Zero-point vibrational energy (Hartree): 0.132499
Internal energy at 0 K (Hartree): -458.956628
Internal energy at 298.15 K (Hartree): -458.947126
Enthalpy at 298.15 K (Hartree): -458.946181
Free energy at 298.15 K (Hartree): -458.993177
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1681.7711831751
Atomization energy at 298.15 K (kcal/mol): -1690.917754359
Atomization enthalpy at 298.15 K (kcal/mol): -1700.400042858
Atomization free energy at 298.15 K (kcal/mol): -1568.310025867