Molecule SMILES: CC(C)(O)C1COC=N1
Rotational constants A, B, C (GHz): 3.01461, 1.28237, 1.12196
Dipole moment mu (Debye): 1.0506
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1163.8015
Zero-point vibrational energy (Hartree): 0.170498
Internal energy at 0 K (Hartree): -440.307634
Internal energy at 298.15 K (Hartree): -440.298486
Enthalpy at 298.15 K (Hartree): -440.297542
Free energy at 298.15 K (Hartree): -440.341269
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -1889.4170488201
Atomization energy at 298.15 K (kcal/mol): -1901.4514164221
Atomization enthalpy at 298.15 K (kcal/mol): -1912.713320445
Atomization free energy at 298.15 K (kcal/mol): -1754.018804381