Molecule SMILES: CC1(O)C2CC1C2CO
Rotational constants A, B, C (GHz): 3.07911, 1.21398, 0.98399
Dipole moment mu (Debye): 2.0401
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1258.9564
Zero-point vibrational energy (Hartree): 0.181359
Internal energy at 0 K (Hartree): -424.160056
Internal energy at 298.15 K (Hartree): -424.150853
Enthalpy at 298.15 K (Hartree): -424.149909
Free energy at 298.15 K (Hartree): -424.193759
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -1945.4146969621
Atomization energy at 298.15 K (kcal/mol): -1958.303731822
Atomization enthalpy at 298.15 K (kcal/mol): -1970.15863185
Atomization free energy at 298.15 K (kcal/mol): -1803.6817491681