Molecule SMILES: C#CCC12C3CC1OC23
Rotational constants A, B, C (GHz): 3.68344, 1.20377, 1.10697
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1134.2555
Zero-point vibrational energy (Hartree): 0.135116
Internal energy at 0 K (Hartree): -384.582195
Internal energy at 298.15 K (Hartree): -384.574464
Enthalpy at 298.15 K (Hartree): -384.573519
Free energy at 298.15 K (Hartree): -384.614891
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1720.1628113041
Atomization energy at 298.15 K (kcal/mol): -1730.4219559451
Atomization enthalpy at 298.15 K (kcal/mol): -1739.904244444
Atomization free energy at 298.15 K (kcal/mol): -1604.7959091631