Molecule SMILES: CC1COC(=N)C11CC1
Rotational constants A, B, C (GHz): 2.07856, 1.85398, 1.26782
Dipole moment mu (Debye): 2.9923
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1082.0854
Zero-point vibrational energy (Hartree): 0.172189
Internal energy at 0 K (Hartree): -403.166249
Internal energy at 298.15 K (Hartree): -403.15784
Enthalpy at 298.15 K (Hartree): -403.156896
Free energy at 298.15 K (Hartree): -403.199132
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1937.372541618
Atomization energy at 298.15 K (kcal/mol): -1949.87126588
Atomization enthalpy at 298.15 K (kcal/mol): -1961.133169903
Atomization free energy at 298.15 K (kcal/mol): -1801.758434083