Molecule SMILES: CC1(CN1)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.69672, 1.26219, 1.03595
Dipole moment mu (Debye): 1.8533
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1146.4591
Zero-point vibrational energy (Hartree): 0.13849
Internal energy at 0 K (Hartree): -414.170168
Internal energy at 298.15 K (Hartree): -414.162294
Enthalpy at 298.15 K (Hartree): -414.16135
Free energy at 298.15 K (Hartree): -414.203073
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1630.69508812
Atomization energy at 298.15 K (kcal/mol): -1640.862616447
Atomization enthalpy at 298.15 K (kcal/mol): -1650.3455324551
Atomization free energy at 298.15 K (kcal/mol): -1514.4829313561