Molecule SMILES: C1C2NC22C=CC3C1C23
Rotational constants A, B, C (GHz): 2.7376, 2.24129, 1.63423
Dipole moment mu (Debye): 1.6992
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 867.3202
Zero-point vibrational energy (Hartree): 0.151233
Internal energy at 0 K (Hartree): -364.752666
Internal energy at 298.15 K (Hartree): -364.746451
Enthalpy at 298.15 K (Hartree): -364.745506
Free energy at 298.15 K (Hartree): -364.782746
Heat capacity at 298.15 K (cal/mol K): 27.08
Atomization energy at 0 K (kcal/mol): -1814.863959548
Atomization energy at 298.15 K (kcal/mol): -1826.962960577
Atomization enthalpy at 298.15 K (kcal/mol): -1837.038245081
Atomization free energy at 298.15 K (kcal/mol): -1691.11792973