Molecule SMILES: CC1(O)C2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.82758, 1.30472, 1.10354
Dipole moment mu (Debye): 1.4943
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1160.1794
Zero-point vibrational energy (Hartree): 0.157092
Internal energy at 0 K (Hartree): -385.821001
Internal energy at 298.15 K (Hartree): -385.812019
Enthalpy at 298.15 K (Hartree): -385.811075
Free energy at 298.15 K (Hartree): -385.854048
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -1869.6731056441
Atomization energy at 298.15 K (kcal/mol): -1880.924342014
Atomization enthalpy at 298.15 K (kcal/mol): -1891.593250032
Atomization free energy at 298.15 K (kcal/mol): -1741.15549739