Molecule SMILES: OC1C2CC(=CC12)C#C
Rotational constants A, B, C (GHz): 3.59544, 1.14078, 1.10684
Dipole moment mu (Debye): 1.3227
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1152.8605
Zero-point vibrational energy (Hartree): 0.13561
Internal energy at 0 K (Hartree): -384.653308
Internal energy at 298.15 K (Hartree): -384.645258
Enthalpy at 298.15 K (Hartree): -384.644314
Free energy at 298.15 K (Hartree): -384.685662
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -1764.786858821
Atomization energy at 298.15 K (kcal/mol): -1774.845828091
Atomization enthalpy at 298.15 K (kcal/mol): -1784.328744099
Atomization free energy at 298.15 K (kcal/mol): -1649.2053486021