Molecule SMILES: CCC1(O)COCC1=O
Rotational constants A, B, C (GHz): 2.20469, 1.49553, 1.31311
Dipole moment mu (Debye): 0.9209
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1095.3678
Zero-point vibrational energy (Hartree): 0.157759
Internal energy at 0 K (Hartree): -460.182648
Internal energy at 298.15 K (Hartree): -460.173514
Enthalpy at 298.15 K (Hartree): -460.17257
Free energy at 298.15 K (Hartree): -460.21636
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1823.258147441
Atomization energy at 298.15 K (kcal/mol): -1834.412747425
Atomization enthalpy at 298.15 K (kcal/mol): -1845.081655443
Atomization free energy at 298.15 K (kcal/mol): -1694.6457853281