Molecule SMILES: CC1(O)CC11CCC1O
Rotational constants A, B, C (GHz): 2.50856, 1.39291, 1.15397
Dipole moment mu (Debye): 1.4469
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1175.0122
Zero-point vibrational energy (Hartree): 0.180041
Internal energy at 0 K (Hartree): -424.1926
Internal energy at 298.15 K (Hartree): -424.182888
Enthalpy at 298.15 K (Hartree): -424.181944
Free energy at 298.15 K (Hartree): -424.226598
Heat capacity at 298.15 K (cal/mol K): 37.195
Atomization energy at 0 K (kcal/mol): -1965.8363498581
Atomization energy at 298.15 K (kcal/mol): -1978.4059826371
Atomization enthalpy at 298.15 K (kcal/mol): -1990.260882665
Atomization free energy at 298.15 K (kcal/mol): -1824.2885172191