Molecule SMILES: CC1CC2=C(N1)N=CN2
Rotational constants A, B, C (GHz): 3.82569, 1.35972, 1.13528
Dipole moment mu (Debye): 3.5994
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.1732
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1095.937
Zero-point vibrational energy (Hartree): 0.151558
Internal energy at 0 K (Hartree): -398.160763
Internal energy at 298.15 K (Hartree): -398.153235
Enthalpy at 298.15 K (Hartree): -398.152291
Free energy at 298.15 K (Hartree): -398.192735
Heat capacity at 298.15 K (cal/mol K): 29.571
Atomization energy at 0 K (kcal/mol): -1773.397537319
Atomization energy at 298.15 K (kcal/mol): -1784.671364013
Atomization enthalpy at 298.15 K (kcal/mol): -1794.747276026
Atomization free energy at 298.15 K (kcal/mol): -1650.2225406911