Molecule SMILES: CC(CC1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.75982, 0.79203, 0.69377
Dipole moment mu (Debye): 1.6759
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3533
Electronic spatial extent r2 (Bohr^2): 1678.9889
Zero-point vibrational energy (Hartree): 0.204582
Internal energy at 0 K (Hartree): -388.258143
Internal energy at 298.15 K (Hartree): -388.248236
Enthalpy at 298.15 K (Hartree): -388.247292
Free energy at 298.15 K (Hartree): -388.293731
Heat capacity at 298.15 K (cal/mol K): 36.621
Atomization energy at 0 K (kcal/mol): -2143.2984050941
Atomization energy at 298.15 K (kcal/mol): -2157.5234066151
Atomization enthalpy at 298.15 K (kcal/mol): -2170.564298653
Atomization free energy at 298.15 K (kcal/mol): -1989.6333736651