Molecule SMILES: CCCOC(=NC)C
Rotational constants A, B, C (GHz): 4.51929, 0.89853, 0.7673
Dipole moment mu (Debye): 0.7639
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1553.2041
Zero-point vibrational energy (Hartree): 0.185884
Internal energy at 0 K (Hartree): -366.279245
Internal energy at 298.15 K (Hartree): -366.268677
Enthalpy at 298.15 K (Hartree): -366.267733
Free energy at 298.15 K (Hartree): -366.315975
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1911.7839796161
Atomization energy at 298.15 K (kcal/mol): -1923.815837182
Atomization enthalpy at 298.15 K (kcal/mol): -1935.671364719
Atomization free energy at 298.15 K (kcal/mol): -1774.340055837