Molecule SMILES: CC1C2OC=NC(C)C12
Rotational constants A, B, C (GHz): 2.16299, 1.84059, 1.38628
Dipole moment mu (Debye): 1.9536
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1040.6847
Zero-point vibrational energy (Hartree): 0.172251
Internal energy at 0 K (Hartree): -403.14987
Internal energy at 298.15 K (Hartree): -403.141514
Enthalpy at 298.15 K (Hartree): -403.140569
Free energy at 298.15 K (Hartree): -403.182468
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1927.0945717071
Atomization energy at 298.15 K (kcal/mol): -1939.626553946
Atomization enthalpy at 298.15 K (kcal/mol): -1950.8878304601
Atomization free energy at 298.15 K (kcal/mol): -1791.301624107