Molecule SMILES: N=COCC1=NOC=C1
Rotational constants A, B, C (GHz): 6.32551, 0.75929, 0.69693
Dipole moment mu (Debye): 2.3534
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1528.5586
Zero-point vibrational energy (Hartree): 0.11259
Internal energy at 0 K (Hartree): -453.926733
Internal energy at 298.15 K (Hartree): -453.918434
Enthalpy at 298.15 K (Hartree): -453.91749
Free energy at 298.15 K (Hartree): -453.962632
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1502.479311695
Atomization energy at 298.15 K (kcal/mol): -1510.603043209
Atomization enthalpy at 298.15 K (kcal/mol): -1518.899967207
Atomization free energy at 298.15 K (kcal/mol): -1401.621045143