Molecule SMILES: CCC1CC2(CO)OC12
Rotational constants A, B, C (GHz): 4.14739, 0.86784, 0.81604
Dipole moment mu (Debye): 1.8356
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1498.5919
Zero-point vibrational energy (Hartree): 0.181185
Internal energy at 0 K (Hartree): -424.190315
Internal energy at 298.15 K (Hartree): -424.18079
Enthalpy at 298.15 K (Hartree): -424.179846
Free energy at 298.15 K (Hartree): -424.225072
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -1964.4024917931
Atomization energy at 298.15 K (kcal/mol): -1977.0894687551
Atomization enthalpy at 298.15 K (kcal/mol): -1988.944368783
Atomization free energy at 298.15 K (kcal/mol): -1823.3309384851