Molecule SMILES: CC1COC(=N)C(C)N1
Rotational constants A, B, C (GHz): 2.67083, 1.35173, 0.94866
Dipole moment mu (Debye): 2.8433
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1277.9389
Zero-point vibrational energy (Hartree): 0.183695
Internal energy at 0 K (Hartree): -420.422259
Internal energy at 298.15 K (Hartree): -420.413103
Enthalpy at 298.15 K (Hartree): -420.412159
Free energy at 298.15 K (Hartree): -420.456102
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1949.07432945
Atomization energy at 298.15 K (kcal/mol): -1961.992229724
Atomization enthalpy at 298.15 K (kcal/mol): -1973.847129752
Atomization free energy at 298.15 K (kcal/mol): -1807.06904275