Molecule SMILES: CC1(C)OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.18989, 1.53309, 1.3644
Dipole moment mu (Debye): 2.8438
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1032.2774
Zero-point vibrational energy (Hartree): 0.170464
Internal energy at 0 K (Hartree): -403.074301
Internal energy at 298.15 K (Hartree): -403.066268
Enthalpy at 298.15 K (Hartree): -403.065324
Free energy at 298.15 K (Hartree): -403.10617
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1879.6743440861
Atomization energy at 298.15 K (kcal/mol): -1892.409011732
Atomization enthalpy at 298.15 K (kcal/mol): -1903.670915755
Atomization free energy at 298.15 K (kcal/mol): -1743.4239424251