Molecule SMILES: CC1CC(OC1C)C#C
Rotational constants A, B, C (GHz): 2.98161, 1.16808, 0.95292
Dipole moment mu (Debye): 1.6028
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1308.2919
Zero-point vibrational energy (Hartree): 0.18122
Internal energy at 0 K (Hartree): -387.070318
Internal energy at 298.15 K (Hartree): -387.060724
Enthalpy at 298.15 K (Hartree): -387.05978
Free energy at 298.15 K (Hartree): -387.105297
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -2025.779147083
Atomization energy at 298.15 K (kcal/mol): -2038.423453433
Atomization enthalpy at 298.15 K (kcal/mol): -2050.278353461
Atomization free energy at 298.15 K (kcal/mol): -1885.1029244451