Molecule SMILES: CC1(C)OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.20693, 1.54115, 1.36354
Dipole moment mu (Debye): 0.7132
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1029.3076
Zero-point vibrational energy (Hartree): 0.17038
Internal energy at 0 K (Hartree): -403.072102
Internal energy at 298.15 K (Hartree): -403.063965
Enthalpy at 298.15 K (Hartree): -403.06302
Free energy at 298.15 K (Hartree): -403.1042
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1878.294451795
Atomization energy at 298.15 K (kcal/mol): -1890.963858505
Atomization enthalpy at 298.15 K (kcal/mol): -1902.225135019
Atomization free energy at 298.15 K (kcal/mol): -1742.187749695