Molecule SMILES: CCC1CC1(OC)C#C
Rotational constants A, B, C (GHz): 2.56481, 1.06703, 0.87223
Dipole moment mu (Debye): 0.8792
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1440.5212
Zero-point vibrational energy (Hartree): 0.179024
Internal energy at 0 K (Hartree): -387.035657
Internal energy at 298.15 K (Hartree): -387.02517
Enthalpy at 298.15 K (Hartree): -387.024226
Free energy at 298.15 K (Hartree): -387.071143
Heat capacity at 298.15 K (cal/mol K): 38.339
Atomization energy at 0 K (kcal/mol): -2004.0290576341
Atomization energy at 298.15 K (kcal/mol): -2016.1129984471
Atomization enthalpy at 298.15 K (kcal/mol): -2027.967898475
Atomization free energy at 298.15 K (kcal/mol): -1863.6709820591