Molecule SMILES: OC1(C#C)C2OC=NC12
Rotational constants A, B, C (GHz): 4.11214, 1.28189, 1.25466
Dipole moment mu (Debye): 2.4598
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1002.4973
Zero-point vibrational energy (Hartree): 0.099831
Internal energy at 0 K (Hartree): -436.628519
Internal energy at 298.15 K (Hartree): -436.620865
Enthalpy at 298.15 K (Hartree): -436.61992
Free energy at 298.15 K (Hartree): -436.660451
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1464.2941340271
Atomization energy at 298.15 K (kcal/mol): -1471.934683611
Atomization enthalpy at 298.15 K (kcal/mol): -1479.637984095
Atomization free energy at 298.15 K (kcal/mol): -1367.940127077