Molecule SMILES: CCC12OC3C1N(C)C23
Rotational constants A, B, C (GHz): 3.47245, 1.25306, 1.0952
Dipole moment mu (Debye): 1.0873
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1199.2984
Zero-point vibrational energy (Hartree): 0.169005
Internal energy at 0 K (Hartree): -403.035054
Internal energy at 298.15 K (Hartree): -403.026473
Enthalpy at 298.15 K (Hartree): -403.025529
Free energy at 298.15 K (Hartree): -403.068198
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1855.0464983631
Atomization energy at 298.15 K (kcal/mol): -1867.437291077
Atomization enthalpy at 298.15 K (kcal/mol): -1878.6991951
Atomization free energy at 298.15 K (kcal/mol): -1719.596170677