Molecule SMILES: C#CCN1CC(C1)O
Rotational constants A, B, C (GHz): 5.36618, 1.09903, 1.00013
Dipole moment mu (Debye): 1.2934
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1163.831
Zero-point vibrational energy (Hartree): 0.140714
Internal energy at 0 K (Hartree): -363.789262
Internal energy at 298.15 K (Hartree): -363.780998
Enthalpy at 298.15 K (Hartree): -363.780054
Free energy at 298.15 K (Hartree): -363.822222
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1605.000477097
Atomization energy at 298.15 K (kcal/mol): -1614.9239044231
Atomization enthalpy at 298.15 K (kcal/mol): -1624.40744794
Atomization free energy at 298.15 K (kcal/mol): -1491.9327679321