Molecule SMILES: CC1OC2(C)CC12CO
Rotational constants A, B, C (GHz): 2.07913, 1.50838, 1.05177
Dipole moment mu (Debye): 1.4372
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1231.0911
Zero-point vibrational energy (Hartree): 0.180289
Internal energy at 0 K (Hartree): -424.192585
Internal energy at 298.15 K (Hartree): -424.182801
Enthalpy at 298.15 K (Hartree): -424.181857
Free energy at 298.15 K (Hartree): -424.226971
Heat capacity at 298.15 K (cal/mol K): 36.633
Atomization energy at 0 K (kcal/mol): -1965.8269372231
Atomization energy at 298.15 K (kcal/mol): -1978.3513893541
Atomization enthalpy at 298.15 K (kcal/mol): -1990.206289382
Atomization free energy at 298.15 K (kcal/mol): -1824.522578076