Molecule SMILES: CC(C)C1=CCC(=O)C1
Rotational constants A, B, C (GHz): 3.24267, 0.95218, 0.88555
Dipole moment mu (Debye): 2.9072
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1427.2916
Zero-point vibrational energy (Hartree): 0.18104
Internal energy at 0 K (Hartree): -387.136708
Internal energy at 298.15 K (Hartree): -387.127137
Enthalpy at 298.15 K (Hartree): -387.126193
Free energy at 298.15 K (Hartree): -387.171812
Heat capacity at 298.15 K (cal/mol K): 35.469
Atomization energy at 0 K (kcal/mol): -2067.4394695931
Atomization energy at 298.15 K (kcal/mol): -2080.0982086501
Atomization enthalpy at 298.15 K (kcal/mol): -2091.953108678
Atomization free energy at 298.15 K (kcal/mol): -1926.8416855801