Molecule SMILES: OC1CC2=CNC=C2C1
Rotational constants A, B, C (GHz): 4.55357, 1.16969, 0.95745
Dipole moment mu (Debye): 2.3301
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1192.917
Zero-point vibrational energy (Hartree): 0.150754
Internal energy at 0 K (Hartree): -401.988787
Internal energy at 298.15 K (Hartree): -401.981222
Enthalpy at 298.15 K (Hartree): -401.980278
Free energy at 298.15 K (Hartree): -402.02062
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1826.3561593741
Atomization energy at 298.15 K (kcal/mol): -1837.607395744
Atomization enthalpy at 298.15 K (kcal/mol): -1847.683307757
Atomization free energy at 298.15 K (kcal/mol): -1703.4541291611