Molecule SMILES: N=C1CNCCN1C=O
Rotational constants A, B, C (GHz): 2.79574, 1.41715, 1.0288
Dipole moment mu (Debye): 4.7799
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1151.6351
Zero-point vibrational energy (Hartree): 0.150351
Internal energy at 0 K (Hartree): -435.283616
Internal energy at 298.15 K (Hartree): -435.27548
Enthalpy at 298.15 K (Hartree): -435.274536
Free energy at 298.15 K (Hartree): -435.316702
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1713.813047733
Atomization energy at 298.15 K (kcal/mol): -1724.704721446
Atomization enthalpy at 298.15 K (kcal/mol): -1734.780633459
Atomization free energy at 298.15 K (kcal/mol): -1591.081072459