Molecule SMILES: OC1(COC(=N)C1)C#C
Rotational constants A, B, C (GHz): 2.65187, 1.31548, 1.18175
Dipole moment mu (Debye): 3.391
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1101.0709
Zero-point vibrational energy (Hartree): 0.123024
Internal energy at 0 K (Hartree): -437.863156
Internal energy at 298.15 K (Hartree): -437.854578
Enthalpy at 298.15 K (Hartree): -437.853633
Free energy at 298.15 K (Hartree): -437.896369
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1611.1883433461
Atomization energy at 298.15 K (kcal/mol): -1620.026180102
Atomization enthalpy at 298.15 K (kcal/mol): -1628.915472596
Atomization free energy at 298.15 K (kcal/mol): -1502.267213653