Molecule SMILES: C#CCOC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.26757, 0.83002, 0.81609
Dipole moment mu (Debye): 1.2763
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1455.29
Zero-point vibrational energy (Hartree): 0.15814
Internal energy at 0 K (Hartree): -385.793393
Internal energy at 298.15 K (Hartree): -385.784893
Enthalpy at 298.15 K (Hartree): -385.783949
Free energy at 298.15 K (Hartree): -385.827429
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1852.348837172
Atomization energy at 298.15 K (kcal/mol): -1863.90253288
Atomization enthalpy at 298.15 K (kcal/mol): -1874.571440898
Atomization free energy at 298.15 K (kcal/mol): -1724.451835319