Molecule SMILES: CC(CO)C1=NCCO1
Rotational constants A, B, C (GHz): 3.71248, 0.95648, 0.8224
Dipole moment mu (Debye): 1.1673
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1430.0953
Zero-point vibrational energy (Hartree): 0.170849
Internal energy at 0 K (Hartree): -440.303612
Internal energy at 298.15 K (Hartree): -440.293892
Enthalpy at 298.15 K (Hartree): -440.292948
Free energy at 298.15 K (Hartree): -440.339162
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1886.893207622
Atomization energy at 298.15 K (kcal/mol): -1898.568640076
Atomization enthalpy at 298.15 K (kcal/mol): -1909.830544099
Atomization free energy at 298.15 K (kcal/mol): -1752.696642918