Molecule SMILES: CC1C2CC2OC1(C)C
Rotational constants A, B, C (GHz): 2.18024, 1.69277, 1.3264
Dipole moment mu (Debye): 1.3256
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1119.246
Zero-point vibrational energy (Hartree): 0.204988
Internal energy at 0 K (Hartree): -388.290809
Internal energy at 298.15 K (Hartree): -388.281593
Enthalpy at 298.15 K (Hartree): -388.280649
Free energy at 298.15 K (Hartree): -388.323956
Heat capacity at 298.15 K (cal/mol K): 36.877
Atomization energy at 0 K (kcal/mol): -2163.7966140881
Atomization energy at 298.15 K (kcal/mol): -2178.4552243281
Atomization enthalpy at 298.15 K (kcal/mol): -2191.496116366
Atomization free energy at 298.15 K (kcal/mol): -2008.5998331901