Molecule SMILES: COCC1=CC2NC2C1
Rotational constants A, B, C (GHz): 5.00008, 0.84524, 0.77334
Dipole moment mu (Debye): 1.5038
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1520.7512
Zero-point vibrational energy (Hartree): 0.171305
Internal energy at 0 K (Hartree): -403.116273
Internal energy at 298.15 K (Hartree): -403.107558
Enthalpy at 298.15 K (Hartree): -403.106614
Free energy at 298.15 K (Hartree): -403.150267
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1906.012151834
Atomization energy at 298.15 K (kcal/mol): -1918.318858342
Atomization enthalpy at 298.15 K (kcal/mol): -1929.580762365
Atomization free energy at 298.15 K (kcal/mol): -1771.0952067981