Molecule SMILES: C#CCN1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.74544, 1.04583, 0.97785
Dipole moment mu (Debye): 2.203
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1204.5502
Zero-point vibrational energy (Hartree): 0.121886
Internal energy at 0 K (Hartree): -400.592985
Internal energy at 298.15 K (Hartree): -400.585173
Enthalpy at 298.15 K (Hartree): -400.584229
Free energy at 298.15 K (Hartree): -400.625888
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1578.32946207
Atomization energy at 298.15 K (kcal/mol): -1587.6485982291
Atomization enthalpy at 298.15 K (kcal/mol): -1596.538518232
Atomization free energy at 298.15 K (kcal/mol): -1469.469828259