Molecule SMILES: CCC1CCC(CO)=C1
Rotational constants A, B, C (GHz): 2.51293, 0.98659, 0.74049
Dipole moment mu (Debye): 1.5029
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1600.9648
Zero-point vibrational energy (Hartree): 0.205449
Internal energy at 0 K (Hartree): -388.307399
Internal energy at 298.15 K (Hartree): -388.297305
Enthalpy at 298.15 K (Hartree): -388.296361
Free energy at 298.15 K (Hartree): -388.342851
Heat capacity at 298.15 K (cal/mol K): 37.079
Atomization energy at 0 K (kcal/mol): -2174.206988398
Atomization energy at 298.15 K (kcal/mol): -2188.3146457361
Atomization enthalpy at 298.15 K (kcal/mol): -2201.355537774
Atomization free energy at 298.15 K (kcal/mol): -2020.4566157451