Molecule SMILES: CC(O)C1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.05103, 1.51886, 1.35703
Dipole moment mu (Debye): 0.8053
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1089.8958
Zero-point vibrational energy (Hartree): 0.155742
Internal energy at 0 K (Hartree): -460.167296
Internal energy at 298.15 K (Hartree): -460.157306
Enthalpy at 298.15 K (Hartree): -460.156362
Free energy at 298.15 K (Hartree): -460.202216
Heat capacity at 298.15 K (cal/mol K): 36.612
Atomization energy at 0 K (kcal/mol): -1813.6246292731
Atomization energy at 298.15 K (kcal/mol): -1824.2420815531
Atomization enthalpy at 298.15 K (kcal/mol): -1834.9109895711
Atomization free energy at 298.15 K (kcal/mol): -1685.7702980321