Molecule SMILES: NC(=O)C1CCC=C1
Rotational constants A, B, C (GHz): 4.33054, 1.4582, 1.26994
Dipole moment mu (Debye): 3.3345
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 988.1781
Zero-point vibrational energy (Hartree): 0.143225
Internal energy at 0 K (Hartree): -363.912468
Internal energy at 298.15 K (Hartree): -363.904394
Enthalpy at 298.15 K (Hartree): -363.90345
Free energy at 298.15 K (Hartree): -363.945796
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1682.313350951
Atomization energy at 298.15 K (kcal/mol): -1692.356004987
Atomization enthalpy at 298.15 K (kcal/mol): -1701.839548504
Atomization free energy at 298.15 K (kcal/mol): -1569.476565098