Molecule SMILES: CCN1CC1C#CCO
Rotational constants A, B, C (GHz): 2.9544, 0.72025, 0.61947
Dipole moment mu (Debye): 1.0888
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1838.4356
Zero-point vibrational energy (Hartree): 0.168877
Internal energy at 0 K (Hartree): -403.081966
Internal energy at 298.15 K (Hartree): -403.071547
Enthalpy at 298.15 K (Hartree): -403.070602
Free energy at 298.15 K (Hartree): -403.119292
Heat capacity at 298.15 K (cal/mol K): 36.505
Atomization energy at 0 K (kcal/mol): -1884.4842005711
Atomization energy at 298.15 K (kcal/mol): -1895.7216317431
Atomization enthalpy at 298.15 K (kcal/mol): -1906.982908257
Atomization free energy at 298.15 K (kcal/mol): -1751.658115523