Molecule SMILES: CN=C1OCC1(N)C#C
Rotational constants A, B, C (GHz): 2.49131, 1.22604, 1.11239
Dipole moment mu (Debye): 0.624
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1204.8659
Zero-point vibrational energy (Hartree): 0.133934
Internal energy at 0 K (Hartree): -417.950935
Internal energy at 298.15 K (Hartree): -417.94123
Enthalpy at 298.15 K (Hartree): -417.940285
Free energy at 298.15 K (Hartree): -417.985735
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1653.9995173621
Atomization energy at 298.15 K (kcal/mol): -1663.018704219
Atomization enthalpy at 298.15 K (kcal/mol): -1672.500992718
Atomization free energy at 298.15 K (kcal/mol): -1539.336680319