Molecule SMILES: N=C(C=O)N1CCCC1
Rotational constants A, B, C (GHz): 2.87617, 1.28003, 0.91873
Dipole moment mu (Debye): 3.8022
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1259.9036
Zero-point vibrational energy (Hartree): 0.1609
Internal energy at 0 K (Hartree): -419.230786
Internal energy at 298.15 K (Hartree): -419.222128
Enthalpy at 298.15 K (Hartree): -419.221184
Free energy at 298.15 K (Hartree): -419.264728
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1829.265918607
Atomization energy at 298.15 K (kcal/mol): -1840.719212875
Atomization enthalpy at 298.15 K (kcal/mol): -1851.388120893
Atomization free energy at 298.15 K (kcal/mol): -1700.69371707