Molecule SMILES: OC1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 5.29765, 2.07555, 2.01611
Dipole moment mu (Debye): 0.7339
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 701.2435
Zero-point vibrational energy (Hartree): 0.120639
Internal energy at 0 K (Hartree): -362.559474
Internal energy at 298.15 K (Hartree): -362.553847
Enthalpy at 298.15 K (Hartree): -362.552903
Free energy at 298.15 K (Hartree): -362.58884
Heat capacity at 298.15 K (cal/mol K): 23.331
Atomization energy at 0 K (kcal/mol): -1461.1490589191
Atomization energy at 298.15 K (kcal/mol): -1470.95012199
Atomization enthalpy at 298.15 K (kcal/mol): -1479.247673497
Atomization free energy at 298.15 K (kcal/mol): -1359.1970441801