Molecule SMILES: CC1CN1C1=NON=N1
Rotational constants A, B, C (GHz): 3.7934, 1.2543, 1.09205
Dipole moment mu (Debye): 3.9386
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1095.7347
Zero-point vibrational energy (Hartree): 0.112187
Internal energy at 0 K (Hartree): -450.042833
Internal energy at 298.15 K (Hartree): -450.035199
Enthalpy at 298.15 K (Hartree): -450.034255
Free energy at 298.15 K (Hartree): -450.075598
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1414.457996756
Atomization energy at 298.15 K (kcal/mol): -1422.998394246
Atomization enthalpy at 298.15 K (kcal/mol): -1431.295318244
Atomization free energy at 298.15 K (kcal/mol): -1311.272926832