Molecule SMILES: CN1C2COC(C#C)C12
Rotational constants A, B, C (GHz): 2.72813, 1.5292, 1.27913
Dipole moment mu (Debye): 0.8112
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1046.722
Zero-point vibrational energy (Hartree): 0.147068
Internal energy at 0 K (Hartree): -401.876082
Internal energy at 298.15 K (Hartree): -401.867752
Enthalpy at 298.15 K (Hartree): -401.866808
Free energy at 298.15 K (Hartree): -401.908779
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1755.632757529
Atomization energy at 298.15 K (kcal/mol): -1766.403949514
Atomization enthalpy at 298.15 K (kcal/mol): -1776.479861527
Atomization free energy at 298.15 K (kcal/mol): -1633.272895092