Molecule SMILES: COC1CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.07555, 1.44269, 1.19434
Dipole moment mu (Debye): 2.3774
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1151.547
Zero-point vibrational energy (Hartree): 0.156459
Internal energy at 0 K (Hartree): -460.149816
Internal energy at 298.15 K (Hartree): -460.140228
Enthalpy at 298.15 K (Hartree): -460.139284
Free energy at 298.15 K (Hartree): -460.184632
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1802.6557719531
Atomization energy at 298.15 K (kcal/mol): -1813.5254828511
Atomization enthalpy at 298.15 K (kcal/mol): -1824.194390869
Atomization free energy at 298.15 K (kcal/mol): -1674.7361797761