Molecule SMILES: CC#CC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.97894, 1.38083, 1.02469
Dipole moment mu (Debye): 2.9993
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1165.731
Zero-point vibrational energy (Hartree): 0.127934
Internal energy at 0 K (Hartree): -346.581145
Internal energy at 298.15 K (Hartree): -346.572288
Enthalpy at 298.15 K (Hartree): -346.571344
Free energy at 298.15 K (Hartree): -346.615834
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1623.351977802
Atomization energy at 298.15 K (kcal/mol): -1632.0153670561
Atomization enthalpy at 298.15 K (kcal/mol): -1640.905914568
Atomization free energy at 298.15 K (kcal/mol): -1518.3628195031