Molecule SMILES: CC12N=C3NC4C1C2C34
Rotational constants A, B, C (GHz): 3.75091, 1.84473, 1.60062
Dipole moment mu (Debye): 3.5298
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 871.6854
Zero-point vibrational energy (Hartree): 0.136573
Internal energy at 0 K (Hartree): -380.743135
Internal energy at 298.15 K (Hartree): -380.736623
Enthalpy at 298.15 K (Hartree): -380.735678
Free energy at 298.15 K (Hartree): -380.773452
Heat capacity at 298.15 K (cal/mol K): 27.779
Atomization energy at 0 K (kcal/mol): -1660.278999925
Atomization energy at 298.15 K (kcal/mol): -1671.302450528
Atomization enthalpy at 298.15 K (kcal/mol): -1680.784739027
Atomization free energy at 298.15 K (kcal/mol): -1543.059063707