Molecule SMILES: OC1C2CC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.55997, 1.69341, 1.25465
Dipole moment mu (Debye): 0.7649
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1019.5262
Zero-point vibrational energy (Hartree): 0.1355
Internal energy at 0 K (Hartree): -421.760017
Internal energy at 298.15 K (Hartree): -421.752203
Enthalpy at 298.15 K (Hartree): -421.751259
Free energy at 298.15 K (Hartree): -421.791963
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1695.0718639391
Atomization energy at 298.15 K (kcal/mol): -1705.278297824
Atomization enthalpy at 298.15 K (kcal/mol): -1714.761213832
Atomization free energy at 298.15 K (kcal/mol): -1578.9783063761