Molecule SMILES: C#CCC1COC2CC12
Rotational constants A, B, C (GHz): 3.9866, 1.03596, 0.90178
Dipole moment mu (Debye): 1.4272
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1298.2676
Zero-point vibrational energy (Hartree): 0.159437
Internal energy at 0 K (Hartree): -385.841529
Internal energy at 298.15 K (Hartree): -385.833244
Enthalpy at 298.15 K (Hartree): -385.8323
Free energy at 298.15 K (Hartree): -385.874623
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1882.554610396
Atomization energy at 298.15 K (kcal/mol): -1894.243220539
Atomization enthalpy at 298.15 K (kcal/mol): -1904.912128557
Atomization free energy at 298.15 K (kcal/mol): -1754.066495065