Molecule SMILES: CCCC1CC1C(C)=O
Rotational constants A, B, C (GHz): 3.02289, 0.81121, 0.72699
Dipole moment mu (Debye): 2.5419
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1703.6172
Zero-point vibrational energy (Hartree): 0.203713
Internal energy at 0 K (Hartree): -388.313834
Internal energy at 298.15 K (Hartree): -388.303204
Enthalpy at 298.15 K (Hartree): -388.30226
Free energy at 298.15 K (Hartree): -388.350377
Heat capacity at 298.15 K (cal/mol K): 38.278
Atomization energy at 0 K (kcal/mol): -2178.2450088131
Atomization energy at 298.15 K (kcal/mol): -2192.0163213271
Atomization enthalpy at 298.15 K (kcal/mol): -2205.057213365
Atomization free energy at 298.15 K (kcal/mol): -2025.1792484791