Molecule SMILES: CCC1C2C=CC1N2C
Rotational constants A, B, C (GHz): 3.54421, 1.1656, 1.1088
Dipole moment mu (Debye): 0.8862
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1244.1035
Zero-point vibrational energy (Hartree): 0.194563
Internal energy at 0 K (Hartree): -367.161295
Internal energy at 298.15 K (Hartree): -367.152639
Enthalpy at 298.15 K (Hartree): -367.151694
Free energy at 298.15 K (Hartree): -367.194353
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -2070.5970948811
Atomization energy at 298.15 K (kcal/mol): -2084.7185574171
Atomization enthalpy at 298.15 K (kcal/mol): -2097.165825941
Atomization free energy at 298.15 K (kcal/mol): -1921.9778633211