Molecule SMILES: COC12C(C)C1N1CC21
Rotational constants A, B, C (GHz): 2.39381, 1.53644, 1.22391
Dipole moment mu (Debye): 2.5295
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1124.8437
Zero-point vibrational energy (Hartree): 0.169545
Internal energy at 0 K (Hartree): -403.035007
Internal energy at 298.15 K (Hartree): -403.026128
Enthalpy at 298.15 K (Hartree): -403.025184
Free energy at 298.15 K (Hartree): -403.068494
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1855.0170054401
Atomization energy at 298.15 K (kcal/mol): -1867.2208004721
Atomization enthalpy at 298.15 K (kcal/mol): -1878.482704495
Atomization free energy at 298.15 K (kcal/mol): -1719.7819133411