Molecule SMILES: CC1OC(=N)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.93051, 1.46661, 1.02402
Dipole moment mu (Debye): 5.1833
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1130.239
Zero-point vibrational energy (Hartree): 0.12457
Internal energy at 0 K (Hartree): -437.920227
Internal energy at 298.15 K (Hartree): -437.912148
Enthalpy at 298.15 K (Hartree): -437.911204
Free energy at 298.15 K (Hartree): -437.95373
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1647.0009094851
Atomization energy at 298.15 K (kcal/mol): -1656.151873232
Atomization enthalpy at 298.15 K (kcal/mol): -1665.041793235
Atomization free energy at 298.15 K (kcal/mol): -1538.261757402