Molecule SMILES: C#CCC1(CCC1)CO
Rotational constants A, B, C (GHz): 2.56627, 1.22246, 1.04152
Dipole moment mu (Debye): 1.7709
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1253.8829
Zero-point vibrational energy (Hartree): 0.181087
Internal energy at 0 K (Hartree): -387.043993
Internal energy at 298.15 K (Hartree): -387.034381
Enthalpy at 298.15 K (Hartree): -387.033437
Free energy at 298.15 K (Hartree): -387.078343
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -2009.2599726581
Atomization energy at 298.15 K (kcal/mol): -2021.8929838461
Atomization enthalpy at 298.15 K (kcal/mol): -2033.747883874
Atomization free energy at 298.15 K (kcal/mol): -1868.1890468591