Molecule SMILES: OC1(CC#C)COC1=N
Rotational constants A, B, C (GHz): 2.79387, 1.29031, 1.10783
Dipole moment mu (Debye): 1.8541
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1125.4896
Zero-point vibrational energy (Hartree): 0.122003
Internal energy at 0 K (Hartree): -437.84153
Internal energy at 298.15 K (Hartree): -437.832582
Enthalpy at 298.15 K (Hartree): -437.831638
Free energy at 298.15 K (Hartree): -437.875393
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -1597.6178337121
Atomization energy at 298.15 K (kcal/mol): -1606.223492138
Atomization enthalpy at 298.15 K (kcal/mol): -1615.113412141
Atomization free energy at 298.15 K (kcal/mol): -1489.104584869