Molecule SMILES: OC1CC(=N)OC1C#C
Rotational constants A, B, C (GHz): 2.48199, 1.45484, 1.08841
Dipole moment mu (Debye): 2.5175
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1113.9438
Zero-point vibrational energy (Hartree): 0.123301
Internal energy at 0 K (Hartree): -437.860062
Internal energy at 298.15 K (Hartree): -437.85151
Enthalpy at 298.15 K (Hartree): -437.850566
Free energy at 298.15 K (Hartree): -437.893392
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1609.2468305001
Atomization energy at 298.15 K (kcal/mol): -1618.1009824901
Atomization enthalpy at 298.15 K (kcal/mol): -1626.990902493
Atomization free energy at 298.15 K (kcal/mol): -1500.39911936