Molecule SMILES: OC1CC2OC11CNC21
Rotational constants A, B, C (GHz): 2.67406, 1.83984, 1.52051
Dipole moment mu (Debye): 2.4691
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 929.9164
Zero-point vibrational energy (Hartree): 0.149201
Internal energy at 0 K (Hartree): -438.946395
Internal energy at 298.15 K (Hartree): -438.939436
Enthalpy at 298.15 K (Hartree): -438.938491
Free energy at 298.15 K (Hartree): -438.977326
Heat capacity at 298.15 K (cal/mol K): 29.241
Atomization energy at 0 K (kcal/mol): -1663.0789450831
Atomization energy at 298.15 K (kcal/mol): -1674.709824398
Atomization enthalpy at 298.15 K (kcal/mol): -1684.785108902
Atomization free energy at 298.15 K (kcal/mol): -1539.35487808