Molecule SMILES: CC1C2COCCOC12
Rotational constants A, B, C (GHz): 2.64603, 1.46524, 1.19486
Dipole moment mu (Debye): 0.4359
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1131.4364
Zero-point vibrational energy (Hartree): 0.184273
Internal energy at 0 K (Hartree): -424.204101
Internal energy at 298.15 K (Hartree): -424.195861
Enthalpy at 298.15 K (Hartree): -424.194917
Free energy at 298.15 K (Hartree): -424.236598
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1973.0533308671
Atomization energy at 298.15 K (kcal/mol): -1986.546656894
Atomization enthalpy at 298.15 K (kcal/mol): -1998.401556922
Atomization free energy at 298.15 K (kcal/mol): -1830.563607219