Molecule SMILES: OC1C2C3C1C(=O)C23O
Rotational constants A, B, C (GHz): 2.95524, 1.53598, 1.16895
Dipole moment mu (Debye): 2.4876
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1015.7207
Zero-point vibrational energy (Hartree): 0.111115
Internal energy at 0 K (Hartree): -457.713133
Internal energy at 298.15 K (Hartree): -457.70534
Enthalpy at 298.15 K (Hartree): -457.704396
Free energy at 298.15 K (Hartree): -457.745163
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1529.3184991341
Atomization energy at 298.15 K (kcal/mol): -1537.760377711
Atomization enthalpy at 298.15 K (kcal/mol): -1546.057301709
Atomization free energy at 298.15 K (kcal/mol): -1426.392590427