Molecule SMILES: N=C1CC2=C(OC=C2)O1
Rotational constants A, B, C (GHz): 4.9276, 1.34627, 1.06433
Dipole moment mu (Debye): 1.8983
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1043.8604
Zero-point vibrational energy (Hartree): 0.103066
Internal energy at 0 K (Hartree): -436.710857
Internal energy at 298.15 K (Hartree): -436.704279
Enthalpy at 298.15 K (Hartree): -436.703335
Free energy at 298.15 K (Hartree): -436.741934
Heat capacity at 298.15 K (cal/mol K): 25.719
Atomization energy at 0 K (kcal/mol): -1515.961970069
Atomization energy at 298.15 K (kcal/mol): -1524.277719337
Atomization enthalpy at 298.15 K (kcal/mol): -1531.98164733
Atomization free energy at 298.15 K (kcal/mol): -1419.071442924