Molecule SMILES: OC1C=CC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.05889, 1.18067, 1.04417
Dipole moment mu (Debye): 1.3899
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1151.6337
Zero-point vibrational energy (Hartree): 0.135173
Internal energy at 0 K (Hartree): -384.644287
Internal energy at 298.15 K (Hartree): -384.636062
Enthalpy at 298.15 K (Hartree): -384.635118
Free energy at 298.15 K (Hartree): -384.676737
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1759.1261001321
Atomization energy at 298.15 K (kcal/mol): -1769.0752553271
Atomization enthalpy at 298.15 K (kcal/mol): -1778.558171335
Atomization free energy at 298.15 K (kcal/mol): -1643.6048307771