Molecule SMILES: CCC1C(C)C1C(C)=O
Rotational constants A, B, C (GHz): 2.46612, 1.06584, 0.96889
Dipole moment mu (Debye): 2.4353
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1417.6257
Zero-point vibrational energy (Hartree): 0.203449
Internal energy at 0 K (Hartree): -388.312986
Internal energy at 298.15 K (Hartree): -388.302253
Enthalpy at 298.15 K (Hartree): -388.301309
Free energy at 298.15 K (Hartree): -388.349007
Heat capacity at 298.15 K (cal/mol K): 38.953
Atomization energy at 0 K (kcal/mol): -2177.7128811811
Atomization energy at 298.15 K (kcal/mol): -2191.4195602681
Atomization enthalpy at 298.15 K (kcal/mol): -2204.460452306
Atomization free energy at 298.15 K (kcal/mol): -2024.319561149