Molecule SMILES: CN=C(C(=O)N(C)C)N
Rotational constants A, B, C (GHz): 2.72149, 1.16871, 0.84524
Dipole moment mu (Debye): 1.1371
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1398.3387
Zero-point vibrational energy (Hartree): 0.16941
Internal energy at 0 K (Hartree): -436.497965
Internal energy at 298.15 K (Hartree): -436.487148
Enthalpy at 298.15 K (Hartree): -436.486204
Free energy at 298.15 K (Hartree): -436.534521
Heat capacity at 298.15 K (cal/mol K): 37.77
Atomization energy at 0 K (kcal/mol): -1847.97635446
Atomization energy at 298.15 K (kcal/mol): -1858.962782032
Atomization enthalpy at 298.15 K (kcal/mol): -1870.224686055
Atomization free energy at 298.15 K (kcal/mol): -1714.050873644