Molecule SMILES: OC(C#C)C1COC1=N
Rotational constants A, B, C (GHz): 2.54012, 1.33041, 0.91539
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1217.6528
Zero-point vibrational energy (Hartree): 0.122489
Internal energy at 0 K (Hartree): -437.834732
Internal energy at 298.15 K (Hartree): -437.825726
Enthalpy at 298.15 K (Hartree): -437.824781
Free energy at 298.15 K (Hartree): -437.869036
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1593.35202753
Atomization energy at 298.15 K (kcal/mol): -1601.9212904341
Atomization enthalpy at 298.15 K (kcal/mol): -1610.810582928
Atomization free energy at 298.15 K (kcal/mol): -1485.115510156