Molecule SMILES: OC1(CC1C1CC1)C#C
Rotational constants A, B, C (GHz): 3.27027, 0.95103, 0.9293
Dipole moment mu (Debye): 1.0546
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1370.8086
Zero-point vibrational energy (Hartree): 0.15681
Internal energy at 0 K (Hartree): -385.821025
Internal energy at 298.15 K (Hartree): -385.811691
Enthalpy at 298.15 K (Hartree): -385.810747
Free energy at 298.15 K (Hartree): -385.855191
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -1869.6881658601
Atomization energy at 298.15 K (kcal/mol): -1880.718519062
Atomization enthalpy at 298.15 K (kcal/mol): -1891.38742708
Atomization free energy at 298.15 K (kcal/mol): -1741.8727401771