Molecule SMILES: OC1CC(=O)CC1O
Rotational constants A, B, C (GHz): 3.53078, 1.70256, 1.35196
Dipole moment mu (Debye): 3.3014
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 907.8892
Zero-point vibrational energy (Hartree): 0.130001
Internal energy at 0 K (Hartree): -420.904476
Internal energy at 298.15 K (Hartree): -420.89679
Enthalpy at 298.15 K (Hartree): -420.895846
Free energy at 298.15 K (Hartree): -420.936509
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1552.8933847551
Atomization energy at 298.15 K (kcal/mol): -1562.29033203
Atomization enthalpy at 298.15 K (kcal/mol): -1571.180879542
Atomization free energy at 298.15 K (kcal/mol): -1445.7255152081