Molecule SMILES: N=C1OC=CC(C=O)=C1
Rotational constants A, B, C (GHz): 3.89722, 1.16023, 0.89406
Dipole moment mu (Debye): 1.5523
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1393
Electronic spatial extent r2 (Bohr^2): 1197.5065
Zero-point vibrational energy (Hartree): 0.101645
Internal energy at 0 K (Hartree): -436.728833
Internal energy at 298.15 K (Hartree): -436.721479
Enthalpy at 298.15 K (Hartree): -436.720535
Free energy at 298.15 K (Hartree): -436.761003
Heat capacity at 298.15 K (cal/mol K): 27.36
Atomization energy at 0 K (kcal/mol): -1527.2420718531
Atomization energy at 298.15 K (kcal/mol): -1535.070874137
Atomization enthalpy at 298.15 K (kcal/mol): -1542.77480213
Atomization free energy at 298.15 K (kcal/mol): -1431.0374120451