Molecule SMILES: OC12CC1C1C(C#C)C21
Rotational constants A, B, C (GHz): 3.26001, 1.28944, 1.17989
Dipole moment mu (Debye): 1.9442
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1090.1575
Zero-point vibrational energy (Hartree): 0.134177
Internal energy at 0 K (Hartree): -384.568088
Internal energy at 298.15 K (Hartree): -384.560125
Enthalpy at 298.15 K (Hartree): -384.559181
Free energy at 298.15 K (Hartree): -384.600133
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1711.310541841
Atomization energy at 298.15 K (kcal/mol): -1721.4241043941
Atomization enthalpy at 298.15 K (kcal/mol): -1730.907020402
Atomization free energy at 298.15 K (kcal/mol): -1595.5351313411