Molecule SMILES: OC1CC2(CC=O)CC12
Rotational constants A, B, C (GHz): 4.29081, 0.86902, 0.80965
Dipole moment mu (Debye): 2.0129
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1421.419
Zero-point vibrational energy (Hartree): 0.1576
Internal energy at 0 K (Hartree): -423.002445
Internal energy at 298.15 K (Hartree): -422.993442
Enthalpy at 298.15 K (Hartree): -422.992498
Free energy at 298.15 K (Hartree): -423.037029
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1846.8549958771
Atomization energy at 298.15 K (kcal/mol): -1858.0924270491
Atomization enthalpy at 298.15 K (kcal/mol): -1868.761335067
Atomization free energy at 298.15 K (kcal/mol): -1719.045845284