Molecule SMILES: CC1C2CC2(O)C1C#C
Rotational constants A, B, C (GHz): 2.11377, 1.65097, 1.14532
Dipole moment mu (Debye): 1.6949
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1131.9272
Zero-point vibrational energy (Hartree): 0.157265
Internal energy at 0 K (Hartree): -385.825658
Internal energy at 298.15 K (Hartree): -385.816621
Enthalpy at 298.15 K (Hartree): -385.815677
Free energy at 298.15 K (Hartree): -385.85886
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -1872.595415057
Atomization energy at 298.15 K (kcal/mol): -1883.8121384321
Atomization enthalpy at 298.15 K (kcal/mol): -1894.48104645
Atomization free energy at 298.15 K (kcal/mol): -1744.1750706981