Molecule SMILES: CC1(C)CC(O)CC1=O
Rotational constants A, B, C (GHz): 2.43535, 1.31047, 1.07469
Dipole moment mu (Debye): 2.0789
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1222.5033
Zero-point vibrational energy (Hartree): 0.180885
Internal energy at 0 K (Hartree): -424.266901
Internal energy at 298.15 K (Hartree): -424.257274
Enthalpy at 298.15 K (Hartree): -424.25633
Free energy at 298.15 K (Hartree): -424.300977
Heat capacity at 298.15 K (cal/mol K): 36.687
Atomization energy at 0 K (kcal/mol): -2012.4608960671
Atomization energy at 298.15 K (kcal/mol): -2025.0838671111
Atomization enthalpy at 298.15 K (kcal/mol): -2036.938767139
Atomization free energy at 298.15 K (kcal/mol): -1870.96200913