Molecule SMILES: CC1(C)CCC(C1)C=O
Rotational constants A, B, C (GHz): 3.18765, 0.95244, 0.90741
Dipole moment mu (Debye): 3.023
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1421.0271
Zero-point vibrational energy (Hartree): 0.205024
Internal energy at 0 K (Hartree): -388.327467
Internal energy at 298.15 K (Hartree): -388.317734
Enthalpy at 298.15 K (Hartree): -388.31679
Free energy at 298.15 K (Hartree): -388.362268
Heat capacity at 298.15 K (cal/mol K): 36.838
Atomization energy at 0 K (kcal/mol): -2186.7998390101
Atomization energy at 298.15 K (kcal/mol): -2201.1340270971
Atomization enthalpy at 298.15 K (kcal/mol): -2214.174919135
Atomization free energy at 298.15 K (kcal/mol): -2032.640957998