Molecule SMILES: C#CC1COC1C1CN1
Rotational constants A, B, C (GHz): 2.42102, 1.51184, 1.09615
Dipole moment mu (Debye): 1.9288
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1133.2368
Zero-point vibrational energy (Hartree): 0.147271
Internal energy at 0 K (Hartree): -401.860005
Internal energy at 298.15 K (Hartree): -401.851342
Enthalpy at 298.15 K (Hartree): -401.850398
Free energy at 298.15 K (Hartree): -401.894306
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1745.5442953361
Atomization energy at 298.15 K (kcal/mol): -1756.106526824
Atomization enthalpy at 298.15 K (kcal/mol): -1766.182438837
Atomization free energy at 298.15 K (kcal/mol): -1624.190957335