Molecule SMILES: OC1=COC=C1OC=N
Rotational constants A, B, C (GHz): 3.30581, 1.41937, 1.00003
Dipole moment mu (Debye): 3.5924
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1090.4393
Zero-point vibrational energy (Hartree): 0.101588
Internal energy at 0 K (Hartree): -473.835795
Internal energy at 298.15 K (Hartree): -473.828428
Enthalpy at 298.15 K (Hartree): -473.827484
Free energy at 298.15 K (Hartree): -473.868578
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1457.6858367481
Atomization energy at 298.15 K (kcal/mol): -1465.505853906
Atomization enthalpy at 298.15 K (kcal/mol): -1473.209781899
Atomization free energy at 298.15 K (kcal/mol): -1361.609816285