Molecule SMILES: CCC1=CCC(=O)C1C
Rotational constants A, B, C (GHz): 2.70407, 1.1948, 0.93954
Dipole moment mu (Debye): 2.7531
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1326.5376
Zero-point vibrational energy (Hartree): 0.181395
Internal energy at 0 K (Hartree): -387.137658
Internal energy at 298.15 K (Hartree): -387.128075
Enthalpy at 298.15 K (Hartree): -387.127131
Free energy at 298.15 K (Hartree): -387.1726
Heat capacity at 298.15 K (cal/mol K): 35.376
Atomization energy at 0 K (kcal/mol): -2068.0356031431
Atomization energy at 298.15 K (kcal/mol): -2080.6868120921
Atomization enthalpy at 298.15 K (kcal/mol): -2092.54171212
Atomization free energy at 298.15 K (kcal/mol): -1927.3361626721