Molecule SMILES: CC(C)C1OC=NC1C
Rotational constants A, B, C (GHz): 2.37458, 1.39771, 1.15101
Dipole moment mu (Debye): 1.6813
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1204.6902
Zero-point vibrational energy (Hartree): 0.194168
Internal energy at 0 K (Hartree): -404.374583
Internal energy at 298.15 K (Hartree): -404.365036
Enthalpy at 298.15 K (Hartree): -404.364091
Free energy at 298.15 K (Hartree): -404.408745
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -2067.76138171
Atomization energy at 298.15 K (kcal/mol): -2081.323106218
Atomization enthalpy at 298.15 K (kcal/mol): -2093.770374742
Atomization free energy at 298.15 K (kcal/mol): -1919.578896414