Molecule SMILES: CC12CC1(CO)OCC2
Rotational constants A, B, C (GHz): 2.37726, 1.50191, 1.1088
Dipole moment mu (Debye): 2.5317
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1175.269
Zero-point vibrational energy (Hartree): 0.182565
Internal energy at 0 K (Hartree): -424.217691
Internal energy at 298.15 K (Hartree): -424.208666
Enthalpy at 298.15 K (Hartree): -424.207722
Free energy at 298.15 K (Hartree): -424.251144
Heat capacity at 298.15 K (cal/mol K): 34.77
Atomization energy at 0 K (kcal/mol): -1981.5811781771
Atomization energy at 298.15 K (kcal/mol): -1994.5819096391
Atomization enthalpy at 298.15 K (kcal/mol): -2006.436809667
Atomization free energy at 298.15 K (kcal/mol): -1839.6913531331