Molecule SMILES: CC(=O)C1(CCC1)CO
Rotational constants A, B, C (GHz): 1.96779, 1.49086, 1.17961
Dipole moment mu (Debye): 2.4723
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1189.0992
Zero-point vibrational energy (Hartree): 0.180653
Internal energy at 0 K (Hartree): -424.233008
Internal energy at 298.15 K (Hartree): -424.223064
Enthalpy at 298.15 K (Hartree): -424.22212
Free energy at 298.15 K (Hartree): -424.26818
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -1991.19273353
Atomization energy at 298.15 K (kcal/mol): -2003.616784221
Atomization enthalpy at 298.15 K (kcal/mol): -2015.471684249
Atomization free energy at 298.15 K (kcal/mol): -1850.381596457