Molecule SMILES: C#CCOC1CC=CC1
Rotational constants A, B, C (GHz): 4.46893, 0.79985, 0.76487
Dipole moment mu (Debye): 1.2897
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1530.2012
Zero-point vibrational energy (Hartree): 0.157869
Internal energy at 0 K (Hartree): -385.851584
Internal energy at 298.15 K (Hartree): -385.842575
Enthalpy at 298.15 K (Hartree): -385.84163
Free energy at 298.15 K (Hartree): -385.886527
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1888.8642133911
Atomization energy at 298.15 K (kcal/mol): -1900.098507018
Atomization enthalpy at 298.15 K (kcal/mol): -1910.766787527
Atomization free energy at 298.15 K (kcal/mol): -1761.536362201