Molecule SMILES: COCC(=N)OCC#C
Rotational constants A, B, C (GHz): 5.10758, 0.63198, 0.56841
Dipole moment mu (Debye): 2.2987
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1902.4906
Zero-point vibrational energy (Hartree): 0.143744
Internal energy at 0 K (Hartree): -439.026282
Internal energy at 298.15 K (Hartree): -439.015862
Enthalpy at 298.15 K (Hartree): -439.014918
Free energy at 298.15 K (Hartree): -439.063158
Heat capacity at 298.15 K (cal/mol K): 35.537
Atomization energy at 0 K (kcal/mol): -1713.208756566
Atomization energy at 298.15 K (kcal/mol): -1722.667827232
Atomization enthalpy at 298.15 K (kcal/mol): -1732.743739245
Atomization free energy at 298.15 K (kcal/mol): -1593.215230568