Molecule SMILES: C#CCC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.51349, 1.24488, 0.99432
Dipole moment mu (Debye): 1.2197
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1254.0494
Zero-point vibrational energy (Hartree): 0.157259
Internal energy at 0 K (Hartree): -385.822263
Internal energy at 298.15 K (Hartree): -385.813198
Enthalpy at 298.15 K (Hartree): -385.812253
Free energy at 298.15 K (Hartree): -385.856441
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1870.4650220021
Atomization energy at 298.15 K (kcal/mol): -1881.6641751251
Atomization enthalpy at 298.15 K (kcal/mol): -1892.332455634
Atomization free energy at 298.15 K (kcal/mol): -1742.6571264271