Molecule SMILES: C#CCC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.53222, 0.87145, 0.81241
Dipole moment mu (Debye): 1.98
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1453.3261
Zero-point vibrational energy (Hartree): 0.157075
Internal energy at 0 K (Hartree): -385.823082
Internal energy at 298.15 K (Hartree): -385.814129
Enthalpy at 298.15 K (Hartree): -385.813185
Free energy at 298.15 K (Hartree): -385.857477
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1870.9789518731
Atomization energy at 298.15 K (kcal/mol): -1882.2483860041
Atomization enthalpy at 298.15 K (kcal/mol): -1892.917294022
Atomization free energy at 298.15 K (kcal/mol): -1743.3072257511