Molecule SMILES: CC1(C)C2COC=NC12
Rotational constants A, B, C (GHz): 2.94927, 1.41029, 1.32702
Dipole moment mu (Debye): 2.1156
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1078.2441
Zero-point vibrational energy (Hartree): 0.171752
Internal energy at 0 K (Hartree): -403.152917
Internal energy at 298.15 K (Hartree): -403.144303
Enthalpy at 298.15 K (Hartree): -403.143359
Free energy at 298.15 K (Hartree): -403.185828
Heat capacity at 298.15 K (cal/mol K): 32.854
Atomization energy at 0 K (kcal/mol): -1929.0065916301
Atomization energy at 298.15 K (kcal/mol): -1941.376676547
Atomization enthalpy at 298.15 K (kcal/mol): -1952.63858057
Atomization free energy at 298.15 K (kcal/mol): -1793.4100543471