Molecule SMILES: CCC(O)C1CC1(C)C
Rotational constants A, B, C (GHz): 3.09211, 0.86948, 0.80711
Dipole moment mu (Debye): 1.3801
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1612.7556
Zero-point vibrational energy (Hartree): 0.226086
Internal energy at 0 K (Hartree): -389.491381
Internal energy at 298.15 K (Hartree): -389.480062
Enthalpy at 298.15 K (Hartree): -389.479117
Free energy at 298.15 K (Hartree): -389.527597
Heat capacity at 298.15 K (cal/mol K): 42.033
Atomization energy at 0 K (kcal/mol): -2289.314729322
Atomization energy at 298.15 K (kcal/mol): -2304.430793623
Atomization enthalpy at 298.15 K (kcal/mol): -2318.657050162
Atomization free energy at 298.15 K (kcal/mol): -2122.672811773