Molecule SMILES: CCC1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.20607, 1.43543, 1.27388
Dipole moment mu (Debye): 1.7975
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1081.5912
Zero-point vibrational energy (Hartree): 0.172832
Internal energy at 0 K (Hartree): -365.974092
Internal energy at 298.15 K (Hartree): -365.966484
Enthalpy at 298.15 K (Hartree): -365.96554
Free energy at 298.15 K (Hartree): -366.006226
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1953.468147468
Atomization energy at 298.15 K (kcal/mol): -1966.4701339481
Atomization enthalpy at 298.15 K (kcal/mol): -1977.732037971
Atomization free energy at 298.15 K (kcal/mol): -1817.6400593641