Molecule SMILES: COC(C(C)O)C1CN1
Rotational constants A, B, C (GHz): 2.0257, 1.27055, 0.9552
Dipole moment mu (Debye): 3.236
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1352.117
Zero-point vibrational energy (Hartree): 0.192366
Internal energy at 0 K (Hartree): -441.443142
Internal energy at 298.15 K (Hartree): -441.432652
Enthalpy at 298.15 K (Hartree): -441.431708
Free energy at 298.15 K (Hartree): -441.478797
Heat capacity at 298.15 K (cal/mol K): 38.035
Atomization energy at 0 K (kcal/mol): -1974.1069184781
Atomization energy at 298.15 K (kcal/mol): -1987.07627449
Atomization enthalpy at 298.15 K (kcal/mol): -1999.524170523
Atomization free energy at 298.15 K (kcal/mol): -1826.6052804471