Molecule SMILES: C1CC1C1C2OC=NC12
Rotational constants A, B, C (GHz): 3.36505, 1.38631, 1.28385
Dipole moment mu (Debye): 1.3922
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1044.9019
Zero-point vibrational energy (Hartree): 0.149472
Internal energy at 0 K (Hartree): -401.922049
Internal energy at 298.15 K (Hartree): -401.914689
Enthalpy at 298.15 K (Hartree): -401.913745
Free energy at 298.15 K (Hartree): -401.954568
Heat capacity at 298.15 K (cal/mol K): 28.564
Atomization energy at 0 K (kcal/mol): -1784.4774637321
Atomization energy at 298.15 K (kcal/mol): -1795.8573394471
Atomization enthalpy at 298.15 K (kcal/mol): -1805.93325146
Atomization free energy at 298.15 K (kcal/mol): -1662.0059046931