Molecule SMILES: C#CCC12CC(C1)O2
Rotational constants A, B, C (GHz): 4.95256, 1.39417, 1.32524
Dipole moment mu (Debye): 1.455
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 957.1543
Zero-point vibrational energy (Hartree): 0.129118
Internal energy at 0 K (Hartree): -346.501558
Internal energy at 298.15 K (Hartree): -346.49424
Enthalpy at 298.15 K (Hartree): -346.493296
Free energy at 298.15 K (Hartree): -346.533426
Heat capacity at 298.15 K (cal/mol K): 28.073
Atomization energy at 0 K (kcal/mol): -1573.410419019
Atomization energy at 298.15 K (kcal/mol): -1583.0395446241
Atomization enthalpy at 298.15 K (kcal/mol): -1591.930092136
Atomization free energy at 298.15 K (kcal/mol): -1466.6510578311