Molecule SMILES: CC(=O)C1COC=NC1
Rotational constants A, B, C (GHz): 3.46335, 1.10859, 0.96264
Dipole moment mu (Debye): 2.2261
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1244.0461
Zero-point vibrational energy (Hartree): 0.14784
Internal energy at 0 K (Hartree): -439.118
Internal energy at 298.15 K (Hartree): -439.109219
Enthalpy at 298.15 K (Hartree): -439.108275
Free energy at 298.15 K (Hartree): -439.152929
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1770.7626270281
Atomization energy at 298.15 K (kcal/mol): -1781.2501849451
Atomization enthalpy at 298.15 K (kcal/mol): -1791.326096958
Atomization free energy at 298.15 K (kcal/mol): -1649.547341007