Molecule SMILES: CC1C2C(C)OC12C
Rotational constants A, B, C (GHz): 2.87824, 1.96902, 1.47919
Dipole moment mu (Debye): 1.438
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 961.9285
Zero-point vibrational energy (Hartree): 0.175608
Internal energy at 0 K (Hartree): -348.977321
Internal energy at 298.15 K (Hartree): -348.968748
Enthalpy at 298.15 K (Hartree): -348.967804
Free energy at 298.15 K (Hartree): -349.00958
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1871.2707435581
Atomization energy at 298.15 K (kcal/mol): -1883.6665563441
Atomization enthalpy at 298.15 K (kcal/mol): -1894.929087876
Atomization free energy at 298.15 K (kcal/mol): -1738.0148148451