Molecule SMILES: OCC(OC=N)C#N
Rotational constants A, B, C (GHz): 2.76527, 1.50579, 1.10691
Dipole moment mu (Debye): 3.6147
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1050.7142
Zero-point vibrational energy (Hartree): 0.105704
Internal energy at 0 K (Hartree): -415.850605
Internal energy at 298.15 K (Hartree): -415.841996
Enthalpy at 298.15 K (Hartree): -415.841051
Free energy at 298.15 K (Hartree): -415.884735
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1358.556357491
Atomization energy at 298.15 K (kcal/mol): -1365.596380962
Atomization enthalpy at 298.15 K (kcal/mol): -1373.300308955
Atomization free energy at 298.15 K (kcal/mol): -1265.715145923