Molecule SMILES: c1c2n(nn1)C=CCC2
Rotational constants A, B, C (GHz): 3.74781, 1.62331, 1.16723
Dipole moment mu (Debye): 4.9939
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1001.7724
Zero-point vibrational energy (Hartree): 0.128468
Internal energy at 0 K (Hartree): -396.949649
Internal energy at 298.15 K (Hartree): -396.943124
Enthalpy at 298.15 K (Hartree): -396.942179
Free energy at 298.15 K (Hartree): -396.980562
Heat capacity at 298.15 K (cal/mol K): 25.826
Atomization energy at 0 K (kcal/mol): -1641.264222207
Atomization energy at 298.15 K (kcal/mol): -1651.39033494
Atomization enthalpy at 298.15 K (kcal/mol): -1660.279627434
Atomization free energy at 298.15 K (kcal/mol): -1530.7956553201