Molecule SMILES: C1CC1(C#CC=O)O
Rotational constants A, B, C (GHz): 5.32624, 0.92839, 0.84492
Dipole moment mu (Debye): 3.2806
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1303.3478
Zero-point vibrational energy (Hartree): 0.104629
Internal energy at 0 K (Hartree): -382.496683
Internal energy at 298.15 K (Hartree): -382.488366
Enthalpy at 298.15 K (Hartree): -382.487422
Free energy at 298.15 K (Hartree): -382.530175
Heat capacity at 298.15 K (cal/mol K): 29.089
Atomization energy at 0 K (kcal/mol): -1434.0180797951
Atomization energy at 298.15 K (kcal/mol): -1441.2425909121
Atomization enthalpy at 298.15 K (kcal/mol): -1448.947146414
Atomization free energy at 298.15 K (kcal/mol): -1341.3927313231