Molecule SMILES: CC1NC1C1NC1C=O
Rotational constants A, B, C (GHz): 3.6203, 0.87656, 0.76189
Dipole moment mu (Debye): 3.3071
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1501.2826
Zero-point vibrational energy (Hartree): 0.158321
Internal energy at 0 K (Hartree): -419.160139
Internal energy at 298.15 K (Hartree): -419.15086
Enthalpy at 298.15 K (Hartree): -419.149916
Free energy at 298.15 K (Hartree): -419.195481
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1784.934290284
Atomization energy at 298.15 K (kcal/mol): -1795.9979014631
Atomization enthalpy at 298.15 K (kcal/mol): -1806.666809481
Atomization free energy at 298.15 K (kcal/mol): -1657.240601347