Molecule SMILES: C#CCC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.07974, 1.13653, 1.00582
Dipole moment mu (Debye): 1.9712
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1187.0165
Zero-point vibrational energy (Hartree): 0.134774
Internal energy at 0 K (Hartree): -384.64427
Internal energy at 298.15 K (Hartree): -384.636216
Enthalpy at 298.15 K (Hartree): -384.635272
Free energy at 298.15 K (Hartree): -384.677125
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1759.1154324791
Atomization energy at 298.15 K (kcal/mol): -1769.1718917131
Atomization enthalpy at 298.15 K (kcal/mol): -1778.654807721
Atomization free energy at 298.15 K (kcal/mol): -1643.8483042691