Molecule SMILES: CCOC=NC(C)C
Rotational constants A, B, C (GHz): 6.27145, 0.72204, 0.68751
Dipole moment mu (Debye): 2.7743
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1741.1343
Zero-point vibrational energy (Hartree): 0.185699
Internal energy at 0 K (Hartree): -366.272706
Internal energy at 298.15 K (Hartree): -366.262401
Enthalpy at 298.15 K (Hartree): -366.261457
Free energy at 298.15 K (Hartree): -366.308916
Heat capacity at 298.15 K (cal/mol K): 35.746
Atomization energy at 0 K (kcal/mol): -1907.6806982651
Atomization energy at 298.15 K (kcal/mol): -1919.877590698
Atomization enthalpy at 298.15 K (kcal/mol): -1931.733118235
Atomization free energy at 298.15 K (kcal/mol): -1769.910469806