Molecule SMILES: CC(C)OC1COC1=N
Rotational constants A, B, C (GHz): 3.05574, 1.06243, 0.82812
Dipole moment mu (Debye): 1.9558
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1411.0117
Zero-point vibrational energy (Hartree): 0.169204
Internal energy at 0 K (Hartree): -440.278469
Internal energy at 298.15 K (Hartree): -440.2689
Enthalpy at 298.15 K (Hartree): -440.267956
Free energy at 298.15 K (Hartree): -440.313569
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -1871.115748835
Atomization energy at 298.15 K (kcal/mol): -1882.885935148
Atomization enthalpy at 298.15 K (kcal/mol): -1894.1478391711
Atomization free energy at 298.15 K (kcal/mol): -1736.636805081