Molecule SMILES: C#CCC1CC11CCO1
Rotational constants A, B, C (GHz): 5.08126, 0.81559, 0.77671
Dipole moment mu (Debye): 1.7343
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1492.8406
Zero-point vibrational energy (Hartree): 0.15731
Internal energy at 0 K (Hartree): -385.818271
Internal energy at 298.15 K (Hartree): -385.809184
Enthalpy at 298.15 K (Hartree): -385.80824
Free energy at 298.15 K (Hartree): -385.85282
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1867.960006074
Atomization energy at 298.15 K (kcal/mol): -1879.1453539991
Atomization enthalpy at 298.15 K (kcal/mol): -1889.814262017
Atomization free energy at 298.15 K (kcal/mol): -1740.3849163381