Molecule SMILES: CC12COC11CN2CC1
Rotational constants A, B, C (GHz): 2.58432, 2.00932, 1.55714
Dipole moment mu (Debye): 0.749
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 942.3715
Zero-point vibrational energy (Hartree): 0.171856
Internal energy at 0 K (Hartree): -402.997921
Internal energy at 298.15 K (Hartree): -402.990584
Enthalpy at 298.15 K (Hartree): -402.98964
Free energy at 298.15 K (Hartree): -403.028951
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1831.7452066661
Atomization energy at 298.15 K (kcal/mol): -1844.916620576
Atomization enthalpy at 298.15 K (kcal/mol): -1856.178524599
Atomization free energy at 298.15 K (kcal/mol): -1694.968324954