Molecule SMILES: C1CC(=NCC=O)OC1
Rotational constants A, B, C (GHz): 5.56072, 0.71876, 0.6595
Dipole moment mu (Debye): 5.6009
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1663.3627
Zero-point vibrational energy (Hartree): 0.14678
Internal energy at 0 K (Hartree): -439.113385
Internal energy at 298.15 K (Hartree): -439.104404
Enthalpy at 298.15 K (Hartree): -439.103459
Free energy at 298.15 K (Hartree): -439.149365
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1767.866672993
Atomization energy at 298.15 K (kcal/mol): -1778.2287291101
Atomization enthalpy at 298.15 K (kcal/mol): -1788.304013614
Atomization free energy at 298.15 K (kcal/mol): -1647.310898931