Molecule SMILES: CC1(C)CCCC1C=O
Rotational constants A, B, C (GHz): 2.10831, 1.42059, 1.08905
Dipole moment mu (Debye): 2.8784
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1244.0632
Zero-point vibrational energy (Hartree): 0.205189
Internal energy at 0 K (Hartree): -388.32398
Internal energy at 298.15 K (Hartree): -388.314318
Enthalpy at 298.15 K (Hartree): -388.313374
Free energy at 298.15 K (Hartree): -388.359817
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -2184.6117151271
Atomization energy at 298.15 K (kcal/mol): -2198.9904563531
Atomization enthalpy at 298.15 K (kcal/mol): -2212.031348391
Atomization free energy at 298.15 K (kcal/mol): -2031.1029334391