Molecule SMILES: C1CC11CC2OC=NC12
Rotational constants A, B, C (GHz): 3.56377, 1.47076, 1.24848
Dipole moment mu (Debye): 1.5345
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1028.7928
Zero-point vibrational energy (Hartree): 0.149607
Internal energy at 0 K (Hartree): -401.936379
Internal energy at 298.15 K (Hartree): -401.929229
Enthalpy at 298.15 K (Hartree): -401.928285
Free energy at 298.15 K (Hartree): -401.968286
Heat capacity at 298.15 K (cal/mol K): 28.337
Atomization energy at 0 K (kcal/mol): -1793.4696677021
Atomization energy at 298.15 K (kcal/mol): -1804.9813203071
Atomization enthalpy at 298.15 K (kcal/mol): -1815.05723232
Atomization free energy at 298.15 K (kcal/mol): -1670.614073155