Molecule SMILES: CC(=O)C1(C)CCOC1
Rotational constants A, B, C (GHz): 2.20047, 1.41071, 1.36327
Dipole moment mu (Debye): 2.3839
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1130.6387
Zero-point vibrational energy (Hartree): 0.18146
Internal energy at 0 K (Hartree): -424.254428
Internal energy at 298.15 K (Hartree): -424.2448
Enthalpy at 298.15 K (Hartree): -424.243855
Free energy at 298.15 K (Hartree): -424.289601
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -2004.6339763101
Atomization energy at 298.15 K (kcal/mol): -2017.2563198451
Atomization enthalpy at 298.15 K (kcal/mol): -2029.110592364
Atomization free energy at 298.15 K (kcal/mol): -1863.823466746