Molecule SMILES: C1C2COCC3CN3C12
Rotational constants A, B, C (GHz): 2.34971, 2.02885, 1.33544
Dipole moment mu (Debye): 0.9927
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1005.4786
Zero-point vibrational energy (Hartree): 0.173543
Internal energy at 0 K (Hartree): -403.09309
Internal energy at 298.15 K (Hartree): -403.085677
Enthalpy at 298.15 K (Hartree): -403.084733
Free energy at 298.15 K (Hartree): -403.124924
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1891.4646106871
Atomization energy at 298.15 K (kcal/mol): -1904.588333913
Atomization enthalpy at 298.15 K (kcal/mol): -1915.850237936
Atomization free energy at 298.15 K (kcal/mol): -1755.1922462111