Molecule SMILES: C1CN1C12CC3C1N3C2
Rotational constants A, B, C (GHz): 3.9942, 1.35211, 1.25625
Dipole moment mu (Debye): 1.6201
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1054.0262
Zero-point vibrational energy (Hartree): 0.160743
Internal energy at 0 K (Hartree): -381.962708
Internal energy at 298.15 K (Hartree): -381.955506
Enthalpy at 298.15 K (Hartree): -381.954561
Free energy at 298.15 K (Hartree): -381.994551
Heat capacity at 298.15 K (cal/mol K): 29.113
Atomization energy at 0 K (kcal/mol): -1797.7204136681
Atomization energy at 298.15 K (kcal/mol): -1810.0879885491
Atomization enthalpy at 298.15 K (kcal/mol): -1820.756269058
Atomization free energy at 298.15 K (kcal/mol): -1668.087094412