Molecule SMILES: CC(C)C1(O)COC1=N
Rotational constants A, B, C (GHz): 2.11514, 1.42273, 1.38501
Dipole moment mu (Debye): 1.3344
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1116.9246
Zero-point vibrational energy (Hartree): 0.169197
Internal energy at 0 K (Hartree): -440.286
Internal energy at 298.15 K (Hartree): -440.276244
Enthalpy at 298.15 K (Hartree): -440.2753
Free energy at 298.15 K (Hartree): -440.320311
Heat capacity at 298.15 K (cal/mol K): 36.248
Atomization energy at 0 K (kcal/mol): -1875.8415191141
Atomization energy at 298.15 K (kcal/mol): -1887.4943612441
Atomization enthalpy at 298.15 K (kcal/mol): -1898.7562652671
Atomization free energy at 298.15 K (kcal/mol): -1740.867470759