Molecule SMILES: CN1C(C#C)C11COC1
Rotational constants A, B, C (GHz): 2.64751, 1.29816, 1.11012
Dipole moment mu (Debye): 1.5524
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1162.4915
Zero-point vibrational energy (Hartree): 0.145378
Internal energy at 0 K (Hartree): -401.853309
Internal energy at 298.15 K (Hartree): -401.844302
Enthalpy at 298.15 K (Hartree): -401.843358
Free energy at 298.15 K (Hartree): -401.887039
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1741.3424950721
Atomization energy at 298.15 K (kcal/mol): -1751.6888634641
Atomization enthalpy at 298.15 K (kcal/mol): -1761.764775477
Atomization free energy at 298.15 K (kcal/mol): -1619.6308494321