Molecule SMILES: CC1C2COCOCC12
Rotational constants A, B, C (GHz): 2.69012, 1.40375, 1.14966
Dipole moment mu (Debye): 2.201
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1152.6856
Zero-point vibrational energy (Hartree): 0.185005
Internal energy at 0 K (Hartree): -424.208359
Internal energy at 298.15 K (Hartree): -424.200267
Enthalpy at 298.15 K (Hartree): -424.199323
Free energy at 298.15 K (Hartree): -424.240701
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1975.725264189
Atomization energy at 298.15 K (kcal/mol): -1989.311461548
Atomization enthalpy at 298.15 K (kcal/mol): -2001.166361576
Atomization free energy at 298.15 K (kcal/mol): -1833.138276646