Molecule SMILES: CC1CCC2C(O)C12O
Rotational constants A, B, C (GHz): 1.82471, 1.73263, 1.50063
Dipole moment mu (Debye): 1.1227
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1074.1644
Zero-point vibrational energy (Hartree): 0.182378
Internal energy at 0 K (Hartree): -424.222128
Internal energy at 298.15 K (Hartree): -424.212987
Enthalpy at 298.15 K (Hartree): -424.212043
Free energy at 298.15 K (Hartree): -424.255157
Heat capacity at 298.15 K (cal/mol K): 35.767
Atomization energy at 0 K (kcal/mol): -1984.3654356101
Atomization energy at 298.15 K (kcal/mol): -1997.2933760281
Atomization enthalpy at 298.15 K (kcal/mol): -2009.148276056
Atomization free energy at 298.15 K (kcal/mol): -1842.2095467501