Molecule SMILES: C1CC12CCOC=NC2
Rotational constants A, B, C (GHz): 2.86804, 1.45626, 1.12972
Dipole moment mu (Debye): 2.223
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1125.2935
Zero-point vibrational energy (Hartree): 0.172989
Internal energy at 0 K (Hartree): -403.14139
Internal energy at 298.15 K (Hartree): -403.133324
Enthalpy at 298.15 K (Hartree): -403.13238
Free energy at 298.15 K (Hartree): -403.17415
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1921.7732953871
Atomization energy at 298.15 K (kcal/mol): -1934.4872552361
Atomization enthalpy at 298.15 K (kcal/mol): -1945.749159259
Atomization free energy at 298.15 K (kcal/mol): -1786.0820042451