Molecule SMILES: CC(NC(N)=O)C1CN1
Rotational constants A, B, C (GHz): 2.99314, 0.91999, 0.8227
Dipole moment mu (Debye): 2.1096
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1468.1741
Zero-point vibrational energy (Hartree): 0.171174
Internal energy at 0 K (Hartree): -436.48077
Internal energy at 298.15 K (Hartree): -436.470768
Enthalpy at 298.15 K (Hartree): -436.469824
Free energy at 298.15 K (Hartree): -436.516908
Heat capacity at 298.15 K (cal/mol K): 36.381
Atomization energy at 0 K (kcal/mol): -1837.186337205
Atomization energy at 298.15 K (kcal/mol): -1848.684184612
Atomization enthalpy at 298.15 K (kcal/mol): -1859.946088635
Atomization free energy at 298.15 K (kcal/mol): -1702.998557627