Molecule SMILES: COC12CC(C1)C2C#C
Rotational constants A, B, C (GHz): 2.64577, 1.36987, 1.08362
Dipole moment mu (Debye): 1.5999
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1179.9169
Zero-point vibrational energy (Hartree): 0.157945
Internal energy at 0 K (Hartree): -385.798074
Internal energy at 298.15 K (Hartree): -385.789385
Enthalpy at 298.15 K (Hartree): -385.788441
Free energy at 298.15 K (Hartree): -385.831533
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -1855.286206801
Atomization energy at 298.15 K (kcal/mol): -1866.721303308
Atomization enthalpy at 298.15 K (kcal/mol): -1877.390211326
Atomization free energy at 298.15 K (kcal/mol): -1727.027132255