Molecule SMILES: CC1CC2OC2(C)C=C1
Rotational constants A, B, C (GHz): 3.39161, 1.22731, 1.02983
Dipole moment mu (Debye): 2.0106
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1247.5481
Zero-point vibrational energy (Hartree): 0.182401
Internal energy at 0 K (Hartree): -387.096499
Internal energy at 298.15 K (Hartree): -387.087756
Enthalpy at 298.15 K (Hartree): -387.086812
Free energy at 298.15 K (Hartree): -387.1296
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -2042.207960212
Atomization energy at 298.15 K (kcal/mol): -2055.3862767211
Atomization enthalpy at 298.15 K (kcal/mol): -2067.241176749
Atomization free energy at 298.15 K (kcal/mol): -1900.353275672