Molecule SMILES: OC(COC=N)CC#N
Rotational constants A, B, C (GHz): 2.88777, 0.79251, 0.67241
Dipole moment mu (Debye): 4.7271
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1619.9264
Zero-point vibrational energy (Hartree): 0.13403
Internal energy at 0 K (Hartree): -455.14601
Internal energy at 298.15 K (Hartree): -455.136046
Enthalpy at 298.15 K (Hartree): -455.135102
Free energy at 298.15 K (Hartree): -455.182633
Heat capacity at 298.15 K (cal/mol K): 34.006
Atomization energy at 0 K (kcal/mol): -1639.734982774
Atomization energy at 298.15 K (kcal/mol): -1648.591017291
Atomization enthalpy at 298.15 K (kcal/mol): -1658.073933299
Atomization free energy at 298.15 K (kcal/mol): -1525.960070966