Molecule SMILES: C#CC1=CCCCOC1
Rotational constants A, B, C (GHz): 3.2268, 1.16216, 0.90467
Dipole moment mu (Debye): 1.6608
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1293.8112
Zero-point vibrational energy (Hartree): 0.159612
Internal energy at 0 K (Hartree): -385.861504
Internal energy at 298.15 K (Hartree): -385.852938
Enthalpy at 298.15 K (Hartree): -385.851994
Free energy at 298.15 K (Hartree): -385.894888
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -1895.0891026711
Atomization energy at 298.15 K (kcal/mol): -1906.6013827851
Atomization enthalpy at 298.15 K (kcal/mol): -1917.270290803
Atomization free energy at 298.15 K (kcal/mol): -1766.7829649501