Molecule SMILES: OC12CC1(OC2)C#C
Rotational constants A, B, C (GHz): 3.3475, 1.85838, 1.524
Dipole moment mu (Debye): 2.6465
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 852.0319
Zero-point vibrational energy (Hartree): 0.104586
Internal energy at 0 K (Hartree): -382.450458
Internal energy at 298.15 K (Hartree): -382.442873
Enthalpy at 298.15 K (Hartree): -382.441929
Free energy at 298.15 K (Hartree): -382.482062
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1405.0114762701
Atomization energy at 298.15 K (kcal/mol): -1412.6953239751
Atomization enthalpy at 298.15 K (kcal/mol): -1420.399879477
Atomization free energy at 298.15 K (kcal/mol): -1311.201390806