Molecule SMILES: CC1C(O)CCC1(C)C
Rotational constants A, B, C (GHz): 2.06338, 1.54849, 1.21626
Dipole moment mu (Debye): 1.43
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1209.0201
Zero-point vibrational energy (Hartree): 0.228404
Internal energy at 0 K (Hartree): -389.515677
Internal energy at 298.15 K (Hartree): -389.505424
Enthalpy at 298.15 K (Hartree): -389.504479
Free energy at 298.15 K (Hartree): -389.549822
Heat capacity at 298.15 K (cal/mol K): 40.128
Atomization energy at 0 K (kcal/mol): -2304.560687986
Atomization energy at 298.15 K (kcal/mol): -2320.345676881
Atomization enthalpy at 298.15 K (kcal/mol): -2334.57193342
Atomization free energy at 298.15 K (kcal/mol): -2136.619199298