Molecule SMILES: CN=c1n(nco1)C
Rotational constants A, B, C (GHz): 3.53339, 1.96386, 1.28275
Dipole moment mu (Debye): 0.9754
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 925.5083
Zero-point vibrational energy (Hartree): 0.118476
Internal energy at 0 K (Hartree): -395.981451
Internal energy at 298.15 K (Hartree): -395.973122
Enthalpy at 298.15 K (Hartree): -395.972178
Free energy at 298.15 K (Hartree): -396.015807
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1428.39246161
Atomization energy at 298.15 K (kcal/mol): -1436.496740345
Atomization enthalpy at 298.15 K (kcal/mol): -1444.794291852
Atomization free energy at 298.15 K (kcal/mol): -1328.955502943