Molecule SMILES: CCC1CC1(O)C1CO1
Rotational constants A, B, C (GHz): 4.00696, 0.86047, 0.85069
Dipole moment mu (Debye): 1.22
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1485.0079
Zero-point vibrational energy (Hartree): 0.180759
Internal energy at 0 K (Hartree): -424.192363
Internal energy at 298.15 K (Hartree): -424.182769
Enthalpy at 298.15 K (Hartree): -424.181825
Free energy at 298.15 K (Hartree): -424.226941
Heat capacity at 298.15 K (cal/mol K): 35.98
Atomization energy at 0 K (kcal/mol): -1965.6876302251
Atomization energy at 298.15 K (kcal/mol): -1978.3313090661
Atomization enthalpy at 298.15 K (kcal/mol): -1990.186209094
Atomization free energy at 298.15 K (kcal/mol): -1824.5037528061