Molecule SMILES: N=C1CC=CC(=O)O1
Rotational constants A, B, C (GHz): 3.55495, 2.09004, 1.34593
Dipole moment mu (Debye): 3.5535
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 845.9077
Zero-point vibrational energy (Hartree): 0.096564
Internal energy at 0 K (Hartree): -398.653984
Internal energy at 298.15 K (Hartree): -398.647391
Enthalpy at 298.15 K (Hartree): -398.646447
Free energy at 298.15 K (Hartree): -398.685298
Heat capacity at 298.15 K (cal/mol K): 24.241
Atomization energy at 0 K (kcal/mol): -1384.12170166
Atomization energy at 298.15 K (kcal/mol): -1391.5388580401
Atomization enthalpy at 298.15 K (kcal/mol): -1398.650417537
Atomization free energy at 298.15 K (kcal/mol): -1296.507012553