Molecule SMILES: CC1COC1(C)CC=O
Rotational constants A, B, C (GHz): 3.16395, 0.98927, 0.91291
Dipole moment mu (Debye): 3.6729
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1375.2548
Zero-point vibrational energy (Hartree): 0.179394
Internal energy at 0 K (Hartree): -424.226438
Internal energy at 298.15 K (Hartree): -424.216283
Enthalpy at 298.15 K (Hartree): -424.215339
Free energy at 298.15 K (Hartree): -424.262534
Heat capacity at 298.15 K (cal/mol K): 36.323
Atomization energy at 0 K (kcal/mol): -1987.0699994
Atomization energy at 298.15 K (kcal/mol): -1999.361645692
Atomization enthalpy at 298.15 K (kcal/mol): -2011.21654572
Atomization free energy at 298.15 K (kcal/mol): -1846.838680643