Molecule SMILES: C1CC1(CC#CC=O)O
Rotational constants A, B, C (GHz): 4.75684, 0.64349, 0.62927
Dipole moment mu (Debye): 2.7428
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1764.7757
Zero-point vibrational energy (Hartree): 0.132816
Internal energy at 0 K (Hartree): -421.786087
Internal energy at 298.15 K (Hartree): -421.776394
Enthalpy at 298.15 K (Hartree): -421.775449
Free energy at 298.15 K (Hartree): -421.822435
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1711.4310235691
Atomization energy at 298.15 K (kcal/mol): -1720.458368043
Atomization enthalpy at 298.15 K (kcal/mol): -1729.940656542
Atomization free energy at 298.15 K (kcal/mol): -1598.099760624