Molecule SMILES: CCN1CC(C1)(C#C)O
Rotational constants A, B, C (GHz): 3.49001, 0.91814, 0.85515
Dipole moment mu (Debye): 1.6324
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1446.3173
Zero-point vibrational energy (Hartree): 0.167928
Internal energy at 0 K (Hartree): -403.083431
Internal energy at 298.15 K (Hartree): -403.073528
Enthalpy at 298.15 K (Hartree): -403.072584
Free energy at 298.15 K (Hartree): -403.118189
Heat capacity at 298.15 K (cal/mol K): 36.872
Atomization energy at 0 K (kcal/mol): -1885.403501256
Atomization energy at 298.15 K (kcal/mol): -1896.9647270721
Atomization enthalpy at 298.15 K (kcal/mol): -1908.226631095
Atomization free energy at 298.15 K (kcal/mol): -1750.965973096