Molecule SMILES: OC1CC(CC1O)C=O
Rotational constants A, B, C (GHz): 3.26247, 0.99934, 0.86731
Dipole moment mu (Debye): 1.226
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1334.5053
Zero-point vibrational energy (Hartree): 0.158742
Internal energy at 0 K (Hartree): -460.178096
Internal energy at 298.15 K (Hartree): -460.169048
Enthalpy at 298.15 K (Hartree): -460.168104
Free energy at 298.15 K (Hartree): -460.21296
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1820.4017264731
Atomization energy at 298.15 K (kcal/mol): -1831.610292231
Atomization enthalpy at 298.15 K (kcal/mol): -1842.2792002491
Atomization free energy at 298.15 K (kcal/mol): -1692.512254728