Molecule SMILES: C#CCC1OCC2CC12
Rotational constants A, B, C (GHz): 4.12273, 1.04803, 0.91695
Dipole moment mu (Debye): 2.1172
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1292.9368
Zero-point vibrational energy (Hartree): 0.159332
Internal energy at 0 K (Hartree): -385.849132
Internal energy at 298.15 K (Hartree): -385.840836
Enthalpy at 298.15 K (Hartree): -385.839892
Free energy at 298.15 K (Hartree): -385.882253
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1887.325561323
Atomization energy at 298.15 K (kcal/mol): -1899.0072688671
Atomization enthalpy at 298.15 K (kcal/mol): -1909.676176885
Atomization free energy at 298.15 K (kcal/mol): -1758.854388735