Molecule SMILES: CN1C2C1C1C2C1(C)C
Rotational constants A, B, C (GHz): 3.59024, 1.25298, 1.09024
Dipole moment mu (Debye): 1.2676
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1221.7878
Zero-point vibrational energy (Hartree): 0.192252
Internal energy at 0 K (Hartree): -367.117234
Internal energy at 298.15 K (Hartree): -367.108037
Enthalpy at 298.15 K (Hartree): -367.107093
Free energy at 298.15 K (Hartree): -367.15089
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -2042.948420832
Atomization energy at 298.15 K (kcal/mol): -2056.7304009991
Atomization enthalpy at 298.15 K (kcal/mol): -2069.178297032
Atomization free energy at 298.15 K (kcal/mol): -1894.704439654