Molecule SMILES: CC12CC3C1COC23C
Rotational constants A, B, C (GHz): 2.07925, 1.95311, 1.70056
Dipole moment mu (Debye): 1.3039
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 989.6174
Zero-point vibrational energy (Hartree): 0.182831
Internal energy at 0 K (Hartree): -387.064679
Internal energy at 298.15 K (Hartree): -387.056552
Enthalpy at 298.15 K (Hartree): -387.055608
Free energy at 298.15 K (Hartree): -387.096645
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -2022.2406238321
Atomization energy at 298.15 K (kcal/mol): -2035.8054858851
Atomization enthalpy at 298.15 K (kcal/mol): -2047.660385913
Atomization free energy at 298.15 K (kcal/mol): -1879.6737165771