Molecule SMILES: C#CC1=CC2CC2OC1
Rotational constants A, B, C (GHz): 4.00094, 1.18922, 1.00873
Dipole moment mu (Debye): 1.2549
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1172.2333
Zero-point vibrational energy (Hartree): 0.136204
Internal energy at 0 K (Hartree): -384.644968
Internal energy at 298.15 K (Hartree): -384.637201
Enthalpy at 298.15 K (Hartree): -384.636257
Free energy at 298.15 K (Hartree): -384.67707
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1759.5534337611
Atomization energy at 298.15 K (kcal/mol): -1769.7899880781
Atomization enthalpy at 298.15 K (kcal/mol): -1779.272904086
Atomization free energy at 298.15 K (kcal/mol): -1643.8137912741