Molecule SMILES: CC12NC1C=CC1CC21
Rotational constants A, B, C (GHz): 2.56519, 1.80631, 1.35211
Dipole moment mu (Debye): 1.5497
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1026.6652
Zero-point vibrational energy (Hartree): 0.17343
Internal energy at 0 K (Hartree): -365.994023
Internal energy at 298.15 K (Hartree): -365.986497
Enthalpy at 298.15 K (Hartree): -365.985553
Free energy at 298.15 K (Hartree): -366.025412
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1965.975029347
Atomization energy at 298.15 K (kcal/mol): -1979.028471565
Atomization enthalpy at 298.15 K (kcal/mol): -1990.290375588
Atomization free energy at 298.15 K (kcal/mol): -1829.679447038