Molecule SMILES: CCN1CCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.05901, 0.98086, 0.86879
Dipole moment mu (Debye): 5.7038
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1378.1812
Zero-point vibrational energy (Hartree): 0.172279
Internal energy at 0 K (Hartree): -403.189998
Internal energy at 298.15 K (Hartree): -403.181212
Enthalpy at 298.15 K (Hartree): -403.180267
Free energy at 298.15 K (Hartree): -403.223843
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1952.275252859
Atomization energy at 298.15 K (kcal/mol): -1964.5374062281
Atomization enthalpy at 298.15 K (kcal/mol): -1975.798682742
Atomization free energy at 298.15 K (kcal/mol): -1817.264808982