Molecule SMILES: CC1C2OC(C)CC12O
Rotational constants A, B, C (GHz): 2.36099, 1.45018, 1.17995
Dipole moment mu (Debye): 1.9329
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1167.8101
Zero-point vibrational energy (Hartree): 0.181444
Internal energy at 0 K (Hartree): -424.218008
Internal energy at 298.15 K (Hartree): -424.208804
Enthalpy at 298.15 K (Hartree): -424.207859
Free energy at 298.15 K (Hartree): -424.251454
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -1981.7800985301
Atomization energy at 298.15 K (kcal/mol): -1994.668505881
Atomization enthalpy at 298.15 K (kcal/mol): -2006.5227784
Atomization free energy at 298.15 K (kcal/mol): -1839.8858809231