Molecule SMILES: CC1(CCC(=O)CC1)O
Rotational constants A, B, C (GHz): 3.06997, 1.18585, 1.07181
Dipole moment mu (Debye): 3.6598
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1217.1199
Zero-point vibrational energy (Hartree): 0.182247
Internal energy at 0 K (Hartree): -424.2736
Internal energy at 298.15 K (Hartree): -424.264551
Enthalpy at 298.15 K (Hartree): -424.263607
Free energy at 298.15 K (Hartree): -424.306882
Heat capacity at 298.15 K (cal/mol K): 35.448
Atomization energy at 0 K (kcal/mol): -2016.6645788581
Atomization energy at 298.15 K (kcal/mol): -2029.650250104
Atomization enthalpy at 298.15 K (kcal/mol): -2041.505150132
Atomization free energy at 298.15 K (kcal/mol): -1874.6674497751