Molecule SMILES: CC1(C)C2CC1C2CO
Rotational constants A, B, C (GHz): 2.97112, 1.17145, 0.95235
Dipole moment mu (Debye): 1.4177
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1325.7466
Zero-point vibrational energy (Hartree): 0.205196
Internal energy at 0 K (Hartree): -388.220199
Internal energy at 298.15 K (Hartree): -388.210685
Enthalpy at 298.15 K (Hartree): -388.209741
Free energy at 298.15 K (Hartree): -388.254304
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -2119.488203598
Atomization energy at 298.15 K (kcal/mol): -2133.9598161561
Atomization enthalpy at 298.15 K (kcal/mol): -2147.000708194
Atomization free energy at 298.15 K (kcal/mol): -1964.8925763221