Molecule SMILES: OC12CC(CC1)C2C#C
Rotational constants A, B, C (GHz): 2.39209, 1.62944, 1.34608
Dipole moment mu (Debye): 1.6924
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1041.0956
Zero-point vibrational energy (Hartree): 0.159442
Internal energy at 0 K (Hartree): -385.850542
Internal energy at 298.15 K (Hartree): -385.842291
Enthalpy at 298.15 K (Hartree): -385.841347
Free energy at 298.15 K (Hartree): -385.882921
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1888.2103490131
Atomization energy at 298.15 K (kcal/mol): -1899.9202944621
Atomization enthalpy at 298.15 K (kcal/mol): -1910.58920248
Atomization free energy at 298.15 K (kcal/mol): -1759.2735647471