Molecule SMILES: CC1C(O)C11CCO1
Rotational constants A, B, C (GHz): 3.258, 1.65134, 1.46922
Dipole moment mu (Debye): 1.53
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 949.0067
Zero-point vibrational energy (Hartree): 0.15253
Internal energy at 0 K (Hartree): -384.898213
Internal energy at 298.15 K (Hartree): -384.889868
Enthalpy at 298.15 K (Hartree): -384.888924
Free energy at 298.15 K (Hartree): -384.930898
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1685.2965287371
Atomization energy at 298.15 K (kcal/mol): -1696.057680578
Atomization enthalpy at 298.15 K (kcal/mol): -1706.1342201
Atomization free energy at 298.15 K (kcal/mol): -1565.422856958