Molecule SMILES: CC#CC1CC1OC=O
Rotational constants A, B, C (GHz): 1.84418, 1.30963, 0.82451
Dipole moment mu (Debye): 3.5958
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1393.0391
Zero-point vibrational energy (Hartree): 0.133117
Internal energy at 0 K (Hartree): -421.807428
Internal energy at 298.15 K (Hartree): -421.797654
Enthalpy at 298.15 K (Hartree): -421.79671
Free energy at 298.15 K (Hartree): -421.844187
Heat capacity at 298.15 K (cal/mol K): 33.294
Atomization energy at 0 K (kcal/mol): -1724.8226931381
Atomization energy at 298.15 K (kcal/mol): -1733.7992093831
Atomization enthalpy at 298.15 K (kcal/mol): -1743.2821253911
Atomization free energy at 298.15 K (kcal/mol): -1611.749336392