Molecule SMILES: CC1(CC#CC=O)CO1
Rotational constants A, B, C (GHz): 4.68468, 0.64343, 0.62596
Dipole moment mu (Debye): 4.294
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1770.4161
Zero-point vibrational energy (Hartree): 0.132316
Internal energy at 0 K (Hartree): -421.785844
Internal energy at 298.15 K (Hartree): -421.776008
Enthalpy at 298.15 K (Hartree): -421.775064
Free energy at 298.15 K (Hartree): -421.822606
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -1711.2785388821
Atomization energy at 298.15 K (kcal/mol): -1720.2161495691
Atomization enthalpy at 298.15 K (kcal/mol): -1729.699065577
Atomization free energy at 298.15 K (kcal/mol): -1598.2070646631