Molecule SMILES: OC(C#C)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.86624, 1.31451, 1.08646
Dipole moment mu (Debye): 1.4115
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1164.0915
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -385.798448
Internal energy at 298.15 K (Hartree): -385.789837
Enthalpy at 298.15 K (Hartree): -385.788893
Free energy at 298.15 K (Hartree): -385.831875
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1855.5208951671
Atomization energy at 298.15 K (kcal/mol): -1867.0049373761
Atomization enthalpy at 298.15 K (kcal/mol): -1877.673845394
Atomization free energy at 298.15 K (kcal/mol): -1727.241740333