Molecule SMILES: CC1OCC2(NC12)C#C
Rotational constants A, B, C (GHz): 4.08076, 1.16083, 1.02791
Dipole moment mu (Debye): 2.3253
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1190.5749
Zero-point vibrational energy (Hartree): 0.147194
Internal energy at 0 K (Hartree): -401.896834
Internal energy at 298.15 K (Hartree): -401.888427
Enthalpy at 298.15 K (Hartree): -401.887483
Free energy at 298.15 K (Hartree): -401.929536
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1768.6548242971
Atomization energy at 298.15 K (kcal/mol): -1779.377698089
Atomization enthalpy at 298.15 K (kcal/mol): -1789.453610102
Atomization free energy at 298.15 K (kcal/mol): -1646.298099405