Molecule SMILES: CC1C2CC2(C#C)C1O
Rotational constants A, B, C (GHz): 3.15512, 1.23231, 1.06552
Dipole moment mu (Debye): 1.8266
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1194.5749
Zero-point vibrational energy (Hartree): 0.157149
Internal energy at 0 K (Hartree): -385.830664
Internal energy at 298.15 K (Hartree): -385.821375
Enthalpy at 298.15 K (Hartree): -385.820431
Free energy at 298.15 K (Hartree): -385.864263
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1875.7367251111
Atomization energy at 298.15 K (kcal/mol): -1886.7953162181
Atomization enthalpy at 298.15 K (kcal/mol): -1897.464224236
Atomization free energy at 298.15 K (kcal/mol): -1747.5655018251