Molecule SMILES: CC1CC1CC(O)C#C
Rotational constants A, B, C (GHz): 3.3259, 0.82018, 0.7185
Dipole moment mu (Debye): 1.3182
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1622.0655
Zero-point vibrational energy (Hartree): 0.179763
Internal energy at 0 K (Hartree): -387.038675
Internal energy at 298.15 K (Hartree): -387.02826
Enthalpy at 298.15 K (Hartree): -387.027316
Free energy at 298.15 K (Hartree): -387.074702
Heat capacity at 298.15 K (cal/mol K): 38.26
Atomization energy at 0 K (kcal/mol): -2005.9228797961
Atomization energy at 298.15 K (kcal/mol): -2018.0520012571
Atomization enthalpy at 298.15 K (kcal/mol): -2029.906901285
Atomization free energy at 298.15 K (kcal/mol): -1865.9042865901