Molecule SMILES: CC1(CC1)COCC=O
Rotational constants A, B, C (GHz): 4.51547, 0.64221, 0.62007
Dipole moment mu (Debye): 2.8402
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1840.3192
Zero-point vibrational energy (Hartree): 0.17879
Internal energy at 0 K (Hartree): -424.212569
Internal energy at 298.15 K (Hartree): -424.202121
Enthalpy at 298.15 K (Hartree): -424.201177
Free energy at 298.15 K (Hartree): -424.249551
Heat capacity at 298.15 K (cal/mol K): 36.534
Atomization energy at 0 K (kcal/mol): -1978.367077079
Atomization energy at 298.15 K (kcal/mol): -1990.474863234
Atomization enthalpy at 298.15 K (kcal/mol): -2002.329763262
Atomization free energy at 298.15 K (kcal/mol): -1838.691731296