Molecule SMILES: COC1CN=C(O1)C#C
Rotational constants A, B, C (GHz): 3.34277, 1.12274, 0.90167
Dipole moment mu (Debye): 2.1319
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1275.2778
Zero-point vibrational energy (Hartree): 0.123029
Internal energy at 0 K (Hartree): -437.859378
Internal energy at 298.15 K (Hartree): -437.850758
Enthalpy at 298.15 K (Hartree): -437.849814
Free energy at 298.15 K (Hartree): -437.893132
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1608.817614344
Atomization energy at 298.15 K (kcal/mol): -1617.629095722
Atomization enthalpy at 298.15 K (kcal/mol): -1626.519015725
Atomization free energy at 298.15 K (kcal/mol): -1500.23596702