Molecule SMILES: CN1CC1C#CCO
Rotational constants A, B, C (GHz): 4.81548, 0.90942, 0.82326
Dipole moment mu (Debye): 1.1138
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1389.718
Zero-point vibrational energy (Hartree): 0.14056
Internal energy at 0 K (Hartree): -363.7906
Internal energy at 298.15 K (Hartree): -363.781507
Enthalpy at 298.15 K (Hartree): -363.780563
Free energy at 298.15 K (Hartree): -363.825674
Heat capacity at 298.15 K (cal/mol K): 31.569
Atomization energy at 0 K (kcal/mol): -1605.840084139
Atomization energy at 298.15 K (kcal/mol): -1615.243306504
Atomization enthalpy at 298.15 K (kcal/mol): -1624.726850021
Atomization free energy at 298.15 K (kcal/mol): -1494.098929