Molecule SMILES: CC1CC2(O)C1C2(C)C
Rotational constants A, B, C (GHz): 2.38865, 1.34527, 1.1362
Dipole moment mu (Debye): 1.1889
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1246.51
Zero-point vibrational energy (Hartree): 0.203607
Internal energy at 0 K (Hartree): -388.270432
Internal energy at 298.15 K (Hartree): -388.260393
Enthalpy at 298.15 K (Hartree): -388.259449
Free energy at 298.15 K (Hartree): -388.304267
Heat capacity at 298.15 K (cal/mol K): 38.938
Atomization energy at 0 K (kcal/mol): -2151.0098631951
Atomization energy at 298.15 K (kcal/mol): -2165.1520335281
Atomization enthalpy at 298.15 K (kcal/mol): -2178.192925566
Atomization free energy at 298.15 K (kcal/mol): -1996.244808489