Molecule SMILES: CCC1C(C#C)C1(C)O
Rotational constants A, B, C (GHz): 1.83183, 1.39361, 1.00623
Dipole moment mu (Debye): 0.8938
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1311.7352
Zero-point vibrational energy (Hartree): 0.178808
Internal energy at 0 K (Hartree): -387.052225
Internal energy at 298.15 K (Hartree): -387.041664
Enthalpy at 298.15 K (Hartree): -387.04072
Free energy at 298.15 K (Hartree): -387.087321
Heat capacity at 298.15 K (cal/mol K): 39.503
Atomization energy at 0 K (kcal/mol): -2014.4256267461
Atomization energy at 298.15 K (kcal/mol): -2026.4631318931
Atomization enthalpy at 298.15 K (kcal/mol): -2038.318031921
Atomization free energy at 298.15 K (kcal/mol): -1873.822822661