Molecule SMILES: OC1CCC2=CNC=C12
Rotational constants A, B, C (GHz): 3.00535, 1.53145, 1.12476
Dipole moment mu (Debye): 3.1354
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1081.7066
Zero-point vibrational energy (Hartree): 0.150931
Internal energy at 0 K (Hartree): -401.989282
Internal energy at 298.15 K (Hartree): -401.981658
Enthalpy at 298.15 K (Hartree): -401.980714
Free energy at 298.15 K (Hartree): -402.02127
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1826.6667763291
Atomization energy at 298.15 K (kcal/mol): -1837.8809896681
Atomization enthalpy at 298.15 K (kcal/mol): -1847.956901681
Atomization free energy at 298.15 K (kcal/mol): -1703.8620100111