Molecule SMILES: CCC1CNC(=O)C=C1
Rotational constants A, B, C (GHz): 3.15077, 1.09439, 0.97782
Dipole moment mu (Debye): 4.1646
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1297.1991
Zero-point vibrational energy (Hartree): 0.172866
Internal energy at 0 K (Hartree): -403.202637
Internal energy at 298.15 K (Hartree): -403.193907
Enthalpy at 298.15 K (Hartree): -403.192963
Free energy at 298.15 K (Hartree): -403.236298
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1960.20633911
Atomization energy at 298.15 K (kcal/mol): -1972.5036329831
Atomization enthalpy at 298.15 K (kcal/mol): -1983.765537006
Atomization free energy at 298.15 K (kcal/mol): -1825.080433577