Molecule SMILES: CC(C)C1OCOC1=N
Rotational constants A, B, C (GHz): 2.38719, 1.49038, 1.00826
Dipole moment mu (Debye): 1.7893
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1215.273
Zero-point vibrational energy (Hartree): 0.170833
Internal energy at 0 K (Hartree): -440.307026
Internal energy at 298.15 K (Hartree): -440.297835
Enthalpy at 298.15 K (Hartree): -440.296891
Free energy at 298.15 K (Hartree): -440.341219
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1889.0355233481
Atomization energy at 298.15 K (kcal/mol): -1901.0429080631
Atomization enthalpy at 298.15 K (kcal/mol): -1912.3048120861
Atomization free energy at 298.15 K (kcal/mol): -1753.9874289311