Molecule SMILES: OC1C(=N)OC11CCC1
Rotational constants A, B, C (GHz): 3.1591, 1.3198, 1.1051
Dipole moment mu (Debye): 1.7374
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1133.8346
Zero-point vibrational energy (Hartree): 0.147152
Internal energy at 0 K (Hartree): -439.07239
Internal energy at 298.15 K (Hartree): -439.063805
Enthalpy at 298.15 K (Hartree): -439.06286
Free energy at 298.15 K (Hartree): -439.105993
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1742.141941538
Atomization energy at 298.15 K (kcal/mol): -1752.752491219
Atomization enthalpy at 298.15 K (kcal/mol): -1762.827775723
Atomization free energy at 298.15 K (kcal/mol): -1620.0945785831