Molecule SMILES: CC12C3CC1(OC23)C#C
Rotational constants A, B, C (GHz): 2.66784, 1.59852, 1.34256
Dipole moment mu (Debye): 2.0962
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1020.0689
Zero-point vibrational energy (Hartree): 0.134229
Internal energy at 0 K (Hartree): -384.591892
Internal energy at 298.15 K (Hartree): -384.583903
Enthalpy at 298.15 K (Hartree): -384.582958
Free energy at 298.15 K (Hartree): -384.624095
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1726.247766077
Atomization energy at 298.15 K (kcal/mol): -1736.3450133961
Atomization enthalpy at 298.15 K (kcal/mol): -1745.827301895
Atomization free energy at 298.15 K (kcal/mol): -1610.5715019991