Molecule SMILES: OC1C2C3C1C(O)C23O
Rotational constants A, B, C (GHz): 2.68376, 1.57153, 1.21809
Dipole moment mu (Debye): 2.4153
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1030.6028
Zero-point vibrational energy (Hartree): 0.134836
Internal energy at 0 K (Hartree): -458.893255
Internal energy at 298.15 K (Hartree): -458.885092
Enthalpy at 298.15 K (Hartree): -458.884148
Free energy at 298.15 K (Hartree): -458.92535
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1642.0040553181
Atomization energy at 298.15 K (kcal/mol): -1651.990861053
Atomization enthalpy at 298.15 K (kcal/mol): -1661.473777061
Atomization free energy at 298.15 K (kcal/mol): -1525.7479729241