Molecule SMILES: C#CC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 5.93861, 1.24296, 1.22226
Dipole moment mu (Debye): 1.6797
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1027.0961
Zero-point vibrational energy (Hartree): 0.128797
Internal energy at 0 K (Hartree): -346.530478
Internal energy at 298.15 K (Hartree): -346.522866
Enthalpy at 298.15 K (Hartree): -346.521922
Free energy at 298.15 K (Hartree): -346.562758
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1591.5579792991
Atomization energy at 298.15 K (kcal/mol): -1601.0026172581
Atomization enthalpy at 298.15 K (kcal/mol): -1609.89316477
Atomization free energy at 298.15 K (kcal/mol): -1485.057151819