Molecule SMILES: CC1CC1(C)C#CCO
Rotational constants A, B, C (GHz): 3.30692, 0.68661, 0.65717
Dipole moment mu (Debye): 1.0493
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1835.5503
Zero-point vibrational energy (Hartree): 0.179649
Internal energy at 0 K (Hartree): -387.047625
Internal energy at 298.15 K (Hartree): -387.036717
Enthalpy at 298.15 K (Hartree): -387.035772
Free energy at 298.15 K (Hartree): -387.084776
Heat capacity at 298.15 K (cal/mol K): 38.719
Atomization energy at 0 K (kcal/mol): -2011.539085346
Atomization energy at 298.15 K (kcal/mol): -2023.3588448701
Atomization enthalpy at 298.15 K (kcal/mol): -2035.213117389
Atomization free energy at 298.15 K (kcal/mol): -1872.2258122561