Molecule SMILES: CC1OC2C(C#C)C12C
Rotational constants A, B, C (GHz): 2.15508, 1.52383, 1.28318
Dipole moment mu (Debye): 2.0166
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1118.7389
Zero-point vibrational energy (Hartree): 0.156549
Internal energy at 0 K (Hartree): -385.82001
Internal energy at 298.15 K (Hartree): -385.810812
Enthalpy at 298.15 K (Hartree): -385.809868
Free energy at 298.15 K (Hartree): -385.853364
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1869.0512442251
Atomization energy at 298.15 K (kcal/mol): -1880.166938651
Atomization enthalpy at 298.15 K (kcal/mol): -1890.835846669
Atomization free energy at 298.15 K (kcal/mol): -1740.726281234