Molecule SMILES: OC1COC=NC1C#C
Rotational constants A, B, C (GHz): 2.25106, 1.67802, 1.22627
Dipole moment mu (Debye): 2.771
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1037.3876
Zero-point vibrational energy (Hartree): 0.124078
Internal energy at 0 K (Hartree): -437.847547
Internal energy at 298.15 K (Hartree): -437.839176
Enthalpy at 298.15 K (Hartree): -437.838232
Free energy at 298.15 K (Hartree): -437.880486
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1601.3935553651
Atomization energy at 298.15 K (kcal/mol): -1610.361286484
Atomization enthalpy at 298.15 K (kcal/mol): -1619.251206487
Atomization free energy at 298.15 K (kcal/mol): -1492.3004882061