Molecule SMILES: CCC1(CO1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.53592, 1.38717, 1.03543
Dipole moment mu (Debye): 1.5547
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1173.1375
Zero-point vibrational energy (Hartree): 0.13231
Internal energy at 0 K (Hartree): -458.957477
Internal energy at 298.15 K (Hartree): -458.947979
Enthalpy at 298.15 K (Hartree): -458.947035
Free energy at 298.15 K (Hartree): -458.99243
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1682.3039383161
Atomization energy at 298.15 K (kcal/mol): -1691.453019536
Atomization enthalpy at 298.15 K (kcal/mol): -1700.9359355441
Atomization free energy at 298.15 K (kcal/mol): -1567.841276644