Molecule SMILES: OC1(C#C)C2CC=CC12
Rotational constants A, B, C (GHz): 3.88924, 1.21662, 1.19923
Dipole moment mu (Debye): 0.9458
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1091.1231
Zero-point vibrational energy (Hartree): 0.134956
Internal energy at 0 K (Hartree): -384.645573
Internal energy at 298.15 K (Hartree): -384.637449
Enthalpy at 298.15 K (Hartree): -384.636505
Free energy at 298.15 K (Hartree): -384.677751
Heat capacity at 298.15 K (cal/mol K): 32.066
Atomization energy at 0 K (kcal/mol): -1759.9330767061
Atomization energy at 298.15 K (kcal/mol): -1769.9456103101
Atomization enthalpy at 298.15 K (kcal/mol): -1779.428526318
Atomization free energy at 298.15 K (kcal/mol): -1644.241124903