Molecule SMILES: CCC1NCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.1404, 0.97343, 0.82392
Dipole moment mu (Debye): 4.0823
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1411.3006
Zero-point vibrational energy (Hartree): 0.171837
Internal energy at 0 K (Hartree): -403.175201
Internal energy at 298.15 K (Hartree): -403.166418
Enthalpy at 298.15 K (Hartree): -403.165474
Free energy at 298.15 K (Hartree): -403.208912
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1942.9900021861
Atomization energy at 298.15 K (kcal/mol): -1955.2540380821
Atomization enthalpy at 298.15 K (kcal/mol): -1966.515942105
Atomization free energy at 298.15 K (kcal/mol): -1807.895472103