Molecule SMILES: CC1C=CC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.23984, 1.19085, 1.04238
Dipole moment mu (Debye): 1.8786
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1166.195
Zero-point vibrational energy (Hartree): 0.134518
Internal energy at 0 K (Hartree): -384.64465
Internal energy at 298.15 K (Hartree): -384.636476
Enthalpy at 298.15 K (Hartree): -384.635532
Free energy at 298.15 K (Hartree): -384.677051
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1759.3538858991
Atomization energy at 298.15 K (kcal/mol): -1769.3350440531
Atomization enthalpy at 298.15 K (kcal/mol): -1778.817960061
Atomization free energy at 298.15 K (kcal/mol): -1643.8018686031