Molecule SMILES: CCC1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 5.04007, 0.89703, 0.83041
Dipole moment mu (Debye): 1.8317
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1427.397
Zero-point vibrational energy (Hartree): 0.157059
Internal energy at 0 K (Hartree): -385.823404
Internal energy at 298.15 K (Hartree): -385.814387
Enthalpy at 298.15 K (Hartree): -385.813443
Free energy at 298.15 K (Hartree): -385.857119
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1871.181009771
Atomization energy at 298.15 K (kcal/mol): -1882.4102833261
Atomization enthalpy at 298.15 K (kcal/mol): -1893.079191344
Atomization free energy at 298.15 K (kcal/mol): -1743.0825775291