Molecule SMILES: CCC1(O)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.27443, 1.1009, 1.03358
Dipole moment mu (Debye): 3.6927
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1292.841
Zero-point vibrational energy (Hartree): 0.155537
Internal energy at 0 K (Hartree): -460.14997
Internal energy at 298.15 K (Hartree): -460.139776
Enthalpy at 298.15 K (Hartree): -460.138832
Free energy at 298.15 K (Hartree): -460.185161
Heat capacity at 298.15 K (cal/mol K): 36.963
Atomization energy at 0 K (kcal/mol): -1802.7524083391
Atomization energy at 298.15 K (kcal/mol): -1813.2418487831
Atomization enthalpy at 298.15 K (kcal/mol): -1823.910756801
Atomization free energy at 298.15 K (kcal/mol): -1675.0681320371