Molecule SMILES: CC(=O)CCCOC=N
Rotational constants A, B, C (GHz): 7.21686, 0.48187, 0.45679
Dipole moment mu (Debye): 5.7513
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 2328.4892
Zero-point vibrational energy (Hartree): 0.167249
Internal energy at 0 K (Hartree): -440.305143
Internal energy at 298.15 K (Hartree): -440.293993
Enthalpy at 298.15 K (Hartree): -440.293049
Free energy at 298.15 K (Hartree): -440.345093
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -1887.8539239011
Atomization energy at 298.15 K (kcal/mol): -1898.632018485
Atomization enthalpy at 298.15 K (kcal/mol): -1909.893922508
Atomization free energy at 298.15 K (kcal/mol): -1756.4183987971