Molecule SMILES: CC(C)C1CC1C(C)=O
Rotational constants A, B, C (GHz): 2.56487, 1.07062, 0.94237
Dipole moment mu (Debye): 2.4691
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1417.1115
Zero-point vibrational energy (Hartree): 0.203136
Internal energy at 0 K (Hartree): -388.315371
Internal energy at 298.15 K (Hartree): -388.304703
Enthalpy at 298.15 K (Hartree): -388.303758
Free energy at 298.15 K (Hartree): -388.35135
Heat capacity at 298.15 K (cal/mol K): 38.996
Atomization energy at 0 K (kcal/mol): -2179.2094901461
Atomization energy at 298.15 K (kcal/mol): -2192.9569573181
Atomization enthalpy at 298.15 K (kcal/mol): -2205.997221847
Atomization free energy at 298.15 K (kcal/mol): -2025.7898147361