Molecule SMILES: C1C=CC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.80699, 2.09647, 1.42466
Dipole moment mu (Debye): 2.9288
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 814.8254
Zero-point vibrational energy (Hartree): 0.09654
Internal energy at 0 K (Hartree): -398.628726
Internal energy at 298.15 K (Hartree): -398.622061
Enthalpy at 298.15 K (Hartree): -398.621117
Free energy at 298.15 K (Hartree): -398.660215
Heat capacity at 298.15 K (cal/mol K): 23.976
Atomization energy at 0 K (kcal/mol): -1368.272079338
Atomization energy at 298.15 K (kcal/mol): -1375.64405507
Atomization enthalpy at 298.15 K (kcal/mol): -1382.755614567
Atomization free energy at 298.15 K (kcal/mol): -1280.767204306