Molecule SMILES: C#CC1OCC11CN1
Rotational constants A, B, C (GHz): 3.18398, 1.91162, 1.37521
Dipole moment mu (Debye): 1.8297
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 896.1018
Zero-point vibrational energy (Hartree): 0.117927
Internal energy at 0 K (Hartree): -362.567958
Internal energy at 298.15 K (Hartree): -362.560502
Enthalpy at 298.15 K (Hartree): -362.559558
Free energy at 298.15 K (Hartree): -362.599919
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1466.472845275
Atomization energy at 298.15 K (kcal/mol): -1475.126194385
Atomization enthalpy at 298.15 K (kcal/mol): -1483.423745892
Atomization free energy at 298.15 K (kcal/mol): -1366.149216391