Molecule SMILES: N=C1OC2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.12794, 1.38275, 1.20125
Dipole moment mu (Debye): 3.2809
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1045.2673
Zero-point vibrational energy (Hartree): 0.125281
Internal energy at 0 K (Hartree): -437.918831
Internal energy at 298.15 K (Hartree): -437.91155
Enthalpy at 298.15 K (Hartree): -437.910605
Free energy at 298.15 K (Hartree): -437.951167
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1646.1249069211
Atomization energy at 298.15 K (kcal/mol): -1655.77662285
Atomization enthalpy at 298.15 K (kcal/mol): -1664.665915344
Atomization free energy at 298.15 K (kcal/mol): -1536.653451835