Molecule SMILES: CCN1C(=CCC1=O)C
Rotational constants A, B, C (GHz): 1.93444, 1.81916, 1.02531
Dipole moment mu (Debye): 3.4474
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1208.0343
Zero-point vibrational energy (Hartree): 0.170376
Internal energy at 0 K (Hartree): -403.211334
Internal energy at 298.15 K (Hartree): -403.201968
Enthalpy at 298.15 K (Hartree): -403.201024
Free energy at 298.15 K (Hartree): -403.245691
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1965.663784883
Atomization energy at 298.15 K (kcal/mol): -1977.5619830321
Atomization enthalpy at 298.15 K (kcal/mol): -1988.823887055
Atomization free energy at 298.15 K (kcal/mol): -1830.974625614