Molecule SMILES: OC12CC(C1)C(=N)OC2
Rotational constants A, B, C (GHz): 3.51286, 1.42969, 1.21884
Dipole moment mu (Debye): 2.9866
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1035.6863
Zero-point vibrational energy (Hartree): 0.149259
Internal energy at 0 K (Hartree): -439.089706
Internal energy at 298.15 K (Hartree): -439.082078
Enthalpy at 298.15 K (Hartree): -439.081134
Free energy at 298.15 K (Hartree): -439.121527
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1753.0078873821
Atomization energy at 298.15 K (kcal/mol): -1764.2189631761
Atomization enthalpy at 298.15 K (kcal/mol): -1774.294875189
Atomization free energy at 298.15 K (kcal/mol): -1629.8423033891