Molecule SMILES: CC1(CC1)C#CC=O
Rotational constants A, B, C (GHz): 4.9834, 0.93821, 0.84626
Dipole moment mu (Debye): 4.2167
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1343.1877
Zero-point vibrational energy (Hartree): 0.128381
Internal energy at 0 K (Hartree): -346.576169
Internal energy at 298.15 K (Hartree): -346.567487
Enthalpy at 298.15 K (Hartree): -346.566543
Free energy at 298.15 K (Hartree): -346.610099
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1620.229493018
Atomization energy at 298.15 K (kcal/mol): -1629.0026963471
Atomization enthalpy at 298.15 K (kcal/mol): -1637.893243859
Atomization free energy at 298.15 K (kcal/mol): -1514.764055388