Molecule SMILES: OC1C2NC11CCOC21
Rotational constants A, B, C (GHz): 2.98056, 1.56746, 1.44368
Dipole moment mu (Debye): 2.3277
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 972.6429
Zero-point vibrational energy (Hartree): 0.14984
Internal energy at 0 K (Hartree): -438.984635
Internal energy at 298.15 K (Hartree): -438.977582
Enthalpy at 298.15 K (Hartree): -438.976638
Free energy at 298.15 K (Hartree): -439.015985
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1687.0748892431
Atomization energy at 298.15 K (kcal/mol): -1698.646782712
Atomization enthalpy at 298.15 K (kcal/mol): -1708.722694725
Atomization free energy at 298.15 K (kcal/mol): -1563.6137485111