Molecule SMILES: CC1CC11COC=NC1
Rotational constants A, B, C (GHz): 2.7484, 1.4164, 1.20974
Dipole moment mu (Debye): 2.2089
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1119.7791
Zero-point vibrational energy (Hartree): 0.172558
Internal energy at 0 K (Hartree): -403.151496
Internal energy at 298.15 K (Hartree): -403.143187
Enthalpy at 298.15 K (Hartree): -403.142243
Free energy at 298.15 K (Hartree): -403.184325
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1928.1149013411
Atomization energy at 298.15 K (kcal/mol): -1940.6763765031
Atomization enthalpy at 298.15 K (kcal/mol): -1951.938280526
Atomization free energy at 298.15 K (kcal/mol): -1792.4669083201