Molecule SMILES: N=C1OC2C(CC=O)C12
Rotational constants A, B, C (GHz): 3.99912, 0.92563, 0.88692
Dipole moment mu (Debye): 2.5186
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1309.792
Zero-point vibrational energy (Hartree): 0.12295
Internal energy at 0 K (Hartree): -437.857622
Internal energy at 298.15 K (Hartree): -437.84944
Enthalpy at 298.15 K (Hartree): -437.848495
Free energy at 298.15 K (Hartree): -437.891941
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1607.71570854
Atomization energy at 298.15 K (kcal/mol): -1616.80203886
Atomization enthalpy at 298.15 K (kcal/mol): -1625.691331354
Atomization free energy at 298.15 K (kcal/mol): -1499.488603801