Molecule SMILES: CCC1(CC(=O)C1)CO
Rotational constants A, B, C (GHz): 2.416, 1.16196, 0.93894
Dipole moment mu (Debye): 3.1027
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1327.802
Zero-point vibrational energy (Hartree): 0.179989
Internal energy at 0 K (Hartree): -424.234914
Internal energy at 298.15 K (Hartree): -424.22498
Enthalpy at 298.15 K (Hartree): -424.224036
Free energy at 298.15 K (Hartree): -424.270083
Heat capacity at 298.15 K (cal/mol K): 36.879
Atomization energy at 0 K (kcal/mol): -1992.3887656841
Atomization energy at 298.15 K (kcal/mol): -2004.8190914651
Atomization enthalpy at 298.15 K (kcal/mol): -2016.6739914931
Atomization free energy at 298.15 K (kcal/mol): -1851.575746084