Molecule SMILES: CN1CC1C1=NNN=C1
Rotational constants A, B, C (GHz): 3.92999, 1.1226, 1.06748
Dipole moment mu (Debye): 1.1201
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1167.4952
Zero-point vibrational energy (Hartree): 0.138463
Internal energy at 0 K (Hartree): -414.157928
Internal energy at 298.15 K (Hartree): -414.150104
Enthalpy at 298.15 K (Hartree): -414.14916
Free energy at 298.15 K (Hartree): -414.190896
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1623.01437796
Atomization energy at 298.15 K (kcal/mol): -1633.213281737
Atomization enthalpy at 298.15 K (kcal/mol): -1642.696197745
Atomization free energy at 298.15 K (kcal/mol): -1506.841754263