Molecule SMILES: OC12COC3C1NC23
Rotational constants A, B, C (GHz): 3.31845, 2.82231, 1.86851
Dipole moment mu (Debye): 1.4142
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 709.5081
Zero-point vibrational energy (Hartree): 0.120928
Internal energy at 0 K (Hartree): -399.72449
Internal energy at 298.15 K (Hartree): -399.718679
Enthalpy at 298.15 K (Hartree): -399.717735
Free energy at 298.15 K (Hartree): -399.754032
Heat capacity at 298.15 K (cal/mol K): 24.098
Atomization energy at 0 K (kcal/mol): -1428.0222313001
Atomization energy at 298.15 K (kcal/mol): -1437.707205206
Atomization enthalpy at 298.15 K (kcal/mol): -1446.004756713
Atomization free energy at 298.15 K (kcal/mol): -1325.924634473