Molecule SMILES: CC1C2OC(=N)OC12
Rotational constants A, B, C (GHz): 3.84383, 1.88575, 1.80854
Dipole moment mu (Debye): 4.0771
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 796.8339
Zero-point vibrational energy (Hartree): 0.119545
Internal energy at 0 K (Hartree): -399.797963
Internal energy at 298.15 K (Hartree): -399.791102
Enthalpy at 298.15 K (Hartree): -399.790158
Free energy at 298.15 K (Hartree): -399.829164
Heat capacity at 298.15 K (cal/mol K): 25.742
Atomization energy at 0 K (kcal/mol): -1474.127200057
Atomization energy at 298.15 K (kcal/mol): -1483.153289513
Atomization enthalpy at 298.15 K (kcal/mol): -1491.4508410201
Atomization free energy at 298.15 K (kcal/mol): -1373.070640661