Molecule SMILES: ON=C1COC(C1)C#N
Rotational constants A, B, C (GHz): 3.1816, 1.06936, 1.01677
Dipole moment mu (Debye): 3.5227
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1193.1533
Zero-point vibrational energy (Hartree): 0.112376
Internal energy at 0 K (Hartree): -453.912785
Internal energy at 298.15 K (Hartree): -453.904555
Enthalpy at 298.15 K (Hartree): -453.903611
Free energy at 298.15 K (Hartree): -453.946259
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1493.726816163
Atomization energy at 298.15 K (kcal/mol): -1501.893845798
Atomization enthalpy at 298.15 K (kcal/mol): -1510.190769796
Atomization free energy at 298.15 K (kcal/mol): -1391.346840286