Molecule SMILES: CC#CCN1CC(C1)O
Rotational constants A, B, C (GHz): 4.12833, 0.69064, 0.62954
Dipole moment mu (Debye): 1.6654
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1808.5965
Zero-point vibrational energy (Hartree): 0.168965
Internal energy at 0 K (Hartree): -403.089513
Internal energy at 298.15 K (Hartree): -403.079335
Enthalpy at 298.15 K (Hartree): -403.078391
Free energy at 298.15 K (Hartree): -403.127175
Heat capacity at 298.15 K (cal/mol K): 35.618
Atomization energy at 0 K (kcal/mol): -1889.220010994
Atomization energy at 298.15 K (kcal/mol): -1900.6086718351
Atomization enthalpy at 298.15 K (kcal/mol): -1911.870575858
Atomization free energy at 298.15 K (kcal/mol): -1756.6047689701