Molecule SMILES: C1C2C3CC4C1C2N34
Rotational constants A, B, C (GHz): 3.64136, 2.76558, 2.75089
Dipole moment mu (Debye): 1.7426
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 651.5102
Zero-point vibrational energy (Hartree): 0.146295
Internal energy at 0 K (Hartree): -326.643261
Internal energy at 298.15 K (Hartree): -326.638223
Enthalpy at 298.15 K (Hartree): -326.637279
Free energy at 298.15 K (Hartree): -326.671949
Heat capacity at 298.15 K (cal/mol K): 22.362
Atomization energy at 0 K (kcal/mol): -1650.059388351
Atomization energy at 298.15 K (kcal/mol): -1662.0077872201
Atomization enthalpy at 298.15 K (kcal/mol): -1671.491330737
Atomization free energy at 298.15 K (kcal/mol): -1534.56698441