Molecule SMILES: CC1CC(C)(C1)C1CO1
Rotational constants A, B, C (GHz): 2.58806, 1.22976, 1.01296
Dipole moment mu (Debye): 1.5549
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3519
Electronic spatial extent r2 (Bohr^2): 1310.7021
Zero-point vibrational energy (Hartree): 0.204356
Internal energy at 0 K (Hartree): -388.267285
Internal energy at 298.15 K (Hartree): -388.257659
Enthalpy at 298.15 K (Hartree): -388.256715
Free energy at 298.15 K (Hartree): -388.30158
Heat capacity at 298.15 K (cal/mol K): 36.779
Atomization energy at 0 K (kcal/mol): -2149.0350923721
Atomization energy at 298.15 K (kcal/mol): -2163.4364239221
Atomization enthalpy at 298.15 K (kcal/mol): -2176.47731596
Atomization free energy at 298.15 K (kcal/mol): -1994.5586918061