Molecule SMILES: CC1(C)CC(C1)C1CO1
Rotational constants A, B, C (GHz): 3.53743, 0.96465, 0.91454
Dipole moment mu (Debye): 1.6399
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 1416.0396
Zero-point vibrational energy (Hartree): 0.204583
Internal energy at 0 K (Hartree): -388.267818
Internal energy at 298.15 K (Hartree): -388.258302
Enthalpy at 298.15 K (Hartree): -388.257358
Free energy at 298.15 K (Hartree): -388.302132
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -2149.369554669
Atomization energy at 298.15 K (kcal/mol): -2163.8399122091
Atomization enthalpy at 298.15 K (kcal/mol): -2176.880804247
Atomization free energy at 298.15 K (kcal/mol): -1994.905076774