Molecule SMILES: CC1OC(=N)C11CCC1
Rotational constants A, B, C (GHz): 2.23734, 1.64185, 1.16965
Dipole moment mu (Debye): 2.6752
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1134.6111
Zero-point vibrational energy (Hartree): 0.171213
Internal energy at 0 K (Hartree): -403.147823
Internal energy at 298.15 K (Hartree): -403.139152
Enthalpy at 298.15 K (Hartree): -403.138207
Free energy at 298.15 K (Hartree): -403.181223
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1925.810060784
Atomization energy at 298.15 K (kcal/mol): -1938.144377688
Atomization enthalpy at 298.15 K (kcal/mol): -1949.405654202
Atomization free energy at 298.15 K (kcal/mol): -1790.520375402