Molecule SMILES: CC1OC(=N)C2CC12O
Rotational constants A, B, C (GHz): 2.47286, 1.61106, 1.18426
Dipole moment mu (Debye): 3.9374
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1079.3598
Zero-point vibrational energy (Hartree): 0.147436
Internal energy at 0 K (Hartree): -439.09404
Internal energy at 298.15 K (Hartree): -439.085664
Enthalpy at 298.15 K (Hartree): -439.084719
Free energy at 298.15 K (Hartree): -439.126629
Heat capacity at 298.15 K (cal/mol K): 32.478
Atomization energy at 0 K (kcal/mol): -1755.7275113881
Atomization energy at 298.15 K (kcal/mol): -1766.4692104501
Atomization enthalpy at 298.15 K (kcal/mol): -1776.544494954
Atomization free energy at 298.15 K (kcal/mol): -1633.043854307