Molecule SMILES: OC1C2OC3CN(C3)C12
Rotational constants A, B, C (GHz): 3.00598, 1.70389, 1.67316
Dipole moment mu (Debye): 1.7613
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 900.7179
Zero-point vibrational energy (Hartree): 0.150156
Internal energy at 0 K (Hartree): -439.001789
Internal energy at 298.15 K (Hartree): -438.995057
Enthalpy at 298.15 K (Hartree): -438.994112
Free energy at 298.15 K (Hartree): -439.032525
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1697.839178629
Atomization energy at 298.15 K (kcal/mol): -1709.612502487
Atomization enthalpy at 298.15 K (kcal/mol): -1719.687786991
Atomization free energy at 298.15 K (kcal/mol): -1573.992747371