Molecule SMILES: CNC1C2NC2(C)C1=O
Rotational constants A, B, C (GHz): 2.99424, 1.23363, 0.974
Dipole moment mu (Debye): 4.3139
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1263.9886
Zero-point vibrational energy (Hartree): 0.158287
Internal energy at 0 K (Hartree): -419.167475
Internal energy at 298.15 K (Hartree): -419.158149
Enthalpy at 298.15 K (Hartree): -419.157205
Free energy at 298.15 K (Hartree): -419.201729
Heat capacity at 298.15 K (cal/mol K): 34.01
Atomization energy at 0 K (kcal/mol): -1789.537696308
Atomization energy at 298.15 K (kcal/mol): -1800.571814564
Atomization enthalpy at 298.15 K (kcal/mol): -1811.240722582
Atomization free energy at 298.15 K (kcal/mol): -1661.161277579