Molecule SMILES: CC1C2CCOC=NC12
Rotational constants A, B, C (GHz): 2.54235, 1.56407, 1.28403
Dipole moment mu (Debye): 2.1132
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1077.0898
Zero-point vibrational energy (Hartree): 0.172935
Internal energy at 0 K (Hartree): -403.141998
Internal energy at 298.15 K (Hartree): -403.133747
Enthalpy at 298.15 K (Hartree): -403.132803
Free energy at 298.15 K (Hartree): -403.17504
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1922.1548208591
Atomization energy at 298.15 K (kcal/mol): -1934.7526915431
Atomization enthalpy at 298.15 K (kcal/mol): -1946.014595566
Atomization free energy at 298.15 K (kcal/mol): -1786.6404872551