Molecule SMILES: C1CC11OC=NC2CC12
Rotational constants A, B, C (GHz): 3.01749, 1.66961, 1.30077
Dipole moment mu (Debye): 2.0719
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1004.0399
Zero-point vibrational energy (Hartree): 0.149258
Internal energy at 0 K (Hartree): -401.93034
Internal energy at 298.15 K (Hartree): -401.923077
Enthalpy at 298.15 K (Hartree): -401.922133
Free energy at 298.15 K (Hartree): -401.962149
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1789.6801408511
Atomization energy at 298.15 K (kcal/mol): -1801.120884939
Atomization enthalpy at 298.15 K (kcal/mol): -1811.196796952
Atomization free energy at 298.15 K (kcal/mol): -1666.763050422