Molecule SMILES: C#CC12OC3CC1NC23
Rotational constants A, B, C (GHz): 3.39663, 1.60925, 1.39317
Dipole moment mu (Debye): 1.8572
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 945.5738
Zero-point vibrational energy (Hartree): 0.125482
Internal energy at 0 K (Hartree): -400.654306
Internal energy at 298.15 K (Hartree): -400.647607
Enthalpy at 298.15 K (Hartree): -400.646662
Free energy at 298.15 K (Hartree): -400.685189
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1616.8089414591
Atomization energy at 298.15 K (kcal/mol): -1626.826495135
Atomization enthalpy at 298.15 K (kcal/mol): -1635.715787629
Atomization free energy at 298.15 K (kcal/mol): -1506.681739468