Molecule SMILES: CC1C2C3OC2(C)C13C
Rotational constants A, B, C (GHz): 2.47599, 1.51312, 1.38932
Dipole moment mu (Debye): 1.8635
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1098.1071
Zero-point vibrational energy (Hartree): 0.180187
Internal energy at 0 K (Hartree): -387.019255
Internal energy at 298.15 K (Hartree): -387.010236
Enthalpy at 298.15 K (Hartree): -387.009292
Free energy at 298.15 K (Hartree): -387.052192
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1993.736655016
Atomization energy at 298.15 K (kcal/mol): -2006.7417790411
Atomization enthalpy at 298.15 K (kcal/mol): -2018.596679069
Atomization free energy at 298.15 K (kcal/mol): -1851.779059