Molecule SMILES: OCCC1=CC2CN2C1
Rotational constants A, B, C (GHz): 5.3367, 0.78578, 0.74061
Dipole moment mu (Debye): 0.8877
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1551.3653
Zero-point vibrational energy (Hartree): 0.17153
Internal energy at 0 K (Hartree): -403.121432
Internal energy at 298.15 K (Hartree): -403.112664
Enthalpy at 298.15 K (Hartree): -403.11172
Free energy at 298.15 K (Hartree): -403.155691
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1909.2494707651
Atomization energy at 298.15 K (kcal/mol): -1921.522919296
Atomization enthalpy at 298.15 K (kcal/mol): -1932.784823319
Atomization free energy at 298.15 K (kcal/mol): -1774.498815614