Molecule SMILES: CN=C(C=O)N1CCC1
Rotational constants A, B, C (GHz): 3.16011, 1.10483, 0.84823
Dipole moment mu (Debye): 3.0539
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1367.8686
Zero-point vibrational energy (Hartree): 0.157753
Internal energy at 0 K (Hartree): -419.189278
Internal energy at 298.15 K (Hartree): -419.179657
Enthalpy at 298.15 K (Hartree): -419.178713
Free energy at 298.15 K (Hartree): -419.224668
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1803.219275035
Atomization energy at 298.15 K (kcal/mol): -1814.068278136
Atomization enthalpy at 298.15 K (kcal/mol): -1824.737186154
Atomization free energy at 298.15 K (kcal/mol): -1675.55570653