Molecule SMILES: C1CC23OC=NC2CC13
Rotational constants A, B, C (GHz): 3.26163, 1.75717, 1.37803
Dipole moment mu (Debye): 1.778
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 953.6234
Zero-point vibrational energy (Hartree): 0.150356
Internal energy at 0 K (Hartree): -401.93945
Internal energy at 298.15 K (Hartree): -401.932696
Enthalpy at 298.15 K (Hartree): -401.931751
Free energy at 298.15 K (Hartree): -401.970569
Heat capacity at 298.15 K (cal/mol K): 27.421
Atomization energy at 0 K (kcal/mol): -1795.3967478411
Atomization energy at 298.15 K (kcal/mol): -1807.15689401
Atomization enthalpy at 298.15 K (kcal/mol): -1817.232178514
Atomization free energy at 298.15 K (kcal/mol): -1672.046676202