Molecule SMILES: ON=C1COC1CC#N
Rotational constants A, B, C (GHz): 4.32887, 0.85139, 0.73866
Dipole moment mu (Debye): 5.0726
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1437.4155
Zero-point vibrational energy (Hartree): 0.111065
Internal energy at 0 K (Hartree): -453.886676
Internal energy at 298.15 K (Hartree): -453.877917
Enthalpy at 298.15 K (Hartree): -453.876973
Free energy at 298.15 K (Hartree): -453.921093
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1477.3431836821
Atomization energy at 298.15 K (kcal/mol): -1485.178261056
Atomization enthalpy at 298.15 K (kcal/mol): -1493.475185054
Atomization free energy at 298.15 K (kcal/mol): -1375.554948792