Molecule SMILES: CC12CC3OC=NC1C23
Rotational constants A, B, C (GHz): 3.44708, 1.64019, 1.37542
Dipole moment mu (Debye): 2.2075
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 971.4408
Zero-point vibrational energy (Hartree): 0.150004
Internal energy at 0 K (Hartree): -401.937787
Internal energy at 298.15 K (Hartree): -401.930753
Enthalpy at 298.15 K (Hartree): -401.929808
Free energy at 298.15 K (Hartree): -401.968803
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1794.3532003741
Atomization energy at 298.15 K (kcal/mol): -1805.937644023
Atomization enthalpy at 298.15 K (kcal/mol): -1816.012928527
Atomization free energy at 298.15 K (kcal/mol): -1670.938495308