Molecule SMILES: CC1COCOC(C)=N1
Rotational constants A, B, C (GHz): 2.20265, 1.59242, 0.97797
Dipole moment mu (Debye): 0.9709
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1238.8466
Zero-point vibrational energy (Hartree): 0.170816
Internal energy at 0 K (Hartree): -440.300812
Internal energy at 298.15 K (Hartree): -440.29178
Enthalpy at 298.15 K (Hartree): -440.290836
Free energy at 298.15 K (Hartree): -440.334638
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1885.1361824221
Atomization energy at 298.15 K (kcal/mol): -1897.243341068
Atomization enthalpy at 298.15 K (kcal/mol): -1908.505245091
Atomization free energy at 298.15 K (kcal/mol): -1749.857792202