Molecule SMILES: CC1C2(C)CCOC12C
Rotational constants A, B, C (GHz): 1.73485, 1.64071, 1.62351
Dipole moment mu (Debye): 1.3623
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1125.9155
Zero-point vibrational energy (Hartree): 0.204765
Internal energy at 0 K (Hartree): -388.296
Internal energy at 298.15 K (Hartree): -388.286256
Enthalpy at 298.15 K (Hartree): -388.285312
Free energy at 298.15 K (Hartree): -388.329793
Heat capacity at 298.15 K (cal/mol K): 37.185
Atomization energy at 0 K (kcal/mol): -2167.0540133071
Atomization energy at 298.15 K (kcal/mol): -2181.3812987951
Atomization enthalpy at 298.15 K (kcal/mol): -2194.422190833
Atomization free energy at 298.15 K (kcal/mol): -2012.2626032231