Molecule SMILES: N=C1OC(C=O)=CC=C1
Rotational constants A, B, C (GHz): 2.99577, 1.41041, 0.95894
Dipole moment mu (Debye): 4.2724
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1387
Electronic spatial extent r2 (Bohr^2): 1135.748
Zero-point vibrational energy (Hartree): 0.101569
Internal energy at 0 K (Hartree): -436.727389
Internal energy at 298.15 K (Hartree): -436.720031
Enthalpy at 298.15 K (Hartree): -436.719086
Free energy at 298.15 K (Hartree): -436.759619
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1526.335948857
Atomization energy at 298.15 K (kcal/mol): -1534.162241105
Atomization enthalpy at 298.15 K (kcal/mol): -1541.865541589
Atomization free energy at 298.15 K (kcal/mol): -1430.168939589