Molecule SMILES: CC1C2C3OC1(C)C23C
Rotational constants A, B, C (GHz): 2.42729, 1.63489, 1.38014
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1083.6924
Zero-point vibrational energy (Hartree): 0.18073
Internal energy at 0 K (Hartree): -387.044785
Internal energy at 298.15 K (Hartree): -387.035761
Enthalpy at 298.15 K (Hartree): -387.034817
Free energy at 298.15 K (Hartree): -387.077759
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -2009.756959786
Atomization energy at 298.15 K (kcal/mol): -2022.758946266
Atomization enthalpy at 298.15 K (kcal/mol): -2034.613846294
Atomization free energy at 298.15 K (kcal/mol): -1867.8225816031