Molecule SMILES: C1NC11CC2COC12
Rotational constants A, B, C (GHz): 4.35369, 1.82392, 1.5704
Dipole moment mu (Debye): 1.0638
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 847.8817
Zero-point vibrational energy (Hartree): 0.14357
Internal energy at 0 K (Hartree): -363.792434
Internal energy at 298.15 K (Hartree): -363.785729
Enthalpy at 298.15 K (Hartree): -363.784785
Free energy at 298.15 K (Hartree): -363.823473
Heat capacity at 298.15 K (cal/mol K): 26.077
Atomization energy at 0 K (kcal/mol): -1606.990935645
Atomization energy at 298.15 K (kcal/mol): -1617.892649502
Atomization enthalpy at 298.15 K (kcal/mol): -1627.376193019
Atomization free energy at 298.15 K (kcal/mol): -1492.717781691