Molecule SMILES: CCC1COC(C=O)=N1
Rotational constants A, B, C (GHz): 2.86401, 1.07532, 0.82014
Dipole moment mu (Debye): 3.8024
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1395.8332
Zero-point vibrational energy (Hartree): 0.146815
Internal energy at 0 K (Hartree): -439.108761
Internal energy at 298.15 K (Hartree): -439.099709
Enthalpy at 298.15 K (Hartree): -439.098764
Free energy at 298.15 K (Hartree): -439.143608
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1764.9650713771
Atomization energy at 298.15 K (kcal/mol): -1775.2825743551
Atomization enthalpy at 298.15 K (kcal/mol): -1785.3578588591
Atomization free energy at 298.15 K (kcal/mol): -1643.698329618