Molecule SMILES: CC#CC1CC11CCO1
Rotational constants A, B, C (GHz): 3.59283, 0.87352, 0.77596
Dipole moment mu (Debye): 1.8076
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1531.2227
Zero-point vibrational energy (Hartree): 0.157413
Internal energy at 0 K (Hartree): -385.833648
Internal energy at 298.15 K (Hartree): -385.824104
Enthalpy at 298.15 K (Hartree): -385.82316
Free energy at 298.15 K (Hartree): -385.869933
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -1877.609211967
Atomization energy at 298.15 K (kcal/mol): -1888.5077882791
Atomization enthalpy at 298.15 K (kcal/mol): -1899.176696297
Atomization free energy at 298.15 K (kcal/mol): -1751.1234778551