Molecule SMILES: OC1CC(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.99356, 1.24868, 1.04111
Dipole moment mu (Debye): 2.4022
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1153.5918
Zero-point vibrational energy (Hartree): 0.123821
Internal energy at 0 K (Hartree): -437.864839
Internal energy at 298.15 K (Hartree): -437.856513
Enthalpy at 298.15 K (Hartree): -437.855569
Free energy at 298.15 K (Hartree): -437.897974
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1612.2444409931
Atomization energy at 298.15 K (kcal/mol): -1621.240410017
Atomization enthalpy at 298.15 K (kcal/mol): -1630.13033002
Atomization free energy at 298.15 K (kcal/mol): -1503.274365598