Molecule SMILES: CC1OC2CC(C)C=C12
Rotational constants A, B, C (GHz): 3.28437, 1.18326, 1.01397
Dipole moment mu (Debye): 1.4859
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1273.229
Zero-point vibrational energy (Hartree): 0.182406
Internal energy at 0 K (Hartree): -387.070474
Internal energy at 298.15 K (Hartree): -387.061806
Enthalpy at 298.15 K (Hartree): -387.060862
Free energy at 298.15 K (Hartree): -387.103632
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -2025.877038487
Atomization energy at 298.15 K (kcal/mol): -2039.102418171
Atomization enthalpy at 298.15 K (kcal/mol): -2050.957318199
Atomization free energy at 298.15 K (kcal/mol): -1884.05812196