Molecule SMILES: CC12CC3CC1C2OC3
Rotational constants A, B, C (GHz): 2.73925, 1.69955, 1.55403
Dipole moment mu (Debye): 1.4644
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 993.7923
Zero-point vibrational energy (Hartree): 0.185673
Internal energy at 0 K (Hartree): -387.10251
Internal energy at 298.15 K (Hartree): -387.095067
Enthalpy at 298.15 K (Hartree): -387.094123
Free energy at 298.15 K (Hartree): -387.133981
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -2045.9799168111
Atomization energy at 298.15 K (kcal/mol): -2059.9739950201
Atomization enthalpy at 298.15 K (kcal/mol): -2071.828895048
Atomization free energy at 298.15 K (kcal/mol): -1903.1023926011