Molecule SMILES: CC1C(C)C1C1CO1
Rotational constants A, B, C (GHz): 3.16634, 1.44028, 1.19407
Dipole moment mu (Debye): 1.9166
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1098.5752
Zero-point vibrational energy (Hartree): 0.175872
Internal energy at 0 K (Hartree): -348.970284
Internal energy at 298.15 K (Hartree): -348.96139
Enthalpy at 298.15 K (Hartree): -348.960446
Free energy at 298.15 K (Hartree): -349.004059
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1866.854962725
Atomization energy at 298.15 K (kcal/mol): -1879.0493451221
Atomization enthalpy at 298.15 K (kcal/mol): -1890.311876654
Atomization free energy at 298.15 K (kcal/mol): -1734.550337656