Molecule SMILES: COC1CC(C1)C(C)C
Rotational constants A, B, C (GHz): 3.71101, 0.79283, 0.7118
Dipole moment mu (Debye): 0.99
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1723.392
Zero-point vibrational energy (Hartree): 0.226983
Internal energy at 0 K (Hartree): -389.48084
Internal energy at 298.15 K (Hartree): -389.470118
Enthalpy at 298.15 K (Hartree): -389.469174
Free energy at 298.15 K (Hartree): -389.516835
Heat capacity at 298.15 K (cal/mol K): 39.597
Atomization energy at 0 K (kcal/mol): -2282.7001569531
Atomization energy at 298.15 K (kcal/mol): -2298.190844127
Atomization enthalpy at 298.15 K (kcal/mol): -2312.417728175
Atomization free energy at 298.15 K (kcal/mol): -2115.9195599151