Molecule SMILES: CC1CC2C(CCO)C12
Rotational constants A, B, C (GHz): 2.60981, 1.04239, 0.87998
Dipole moment mu (Debye): 1.441
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1428.6406
Zero-point vibrational energy (Hartree): 0.205542
Internal energy at 0 K (Hartree): -388.254671
Internal energy at 298.15 K (Hartree): -388.244951
Enthalpy at 298.15 K (Hartree): -388.244007
Free energy at 298.15 K (Hartree): -388.289634
Heat capacity at 298.15 K (cal/mol K): 36.596
Atomization energy at 0 K (kcal/mol): -2141.119693846
Atomization energy at 298.15 K (kcal/mol): -2155.4620395501
Atomization enthalpy at 298.15 K (kcal/mol): -2168.502931588
Atomization free energy at 298.15 K (kcal/mol): -1987.0624692921