Molecule SMILES: OCC1C2CC3NC3C12
Rotational constants A, B, C (GHz): 2.95992, 1.27218, 1.19752
Dipole moment mu (Debye): 2.3133
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1136.2685
Zero-point vibrational energy (Hartree): 0.172927
Internal energy at 0 K (Hartree): -403.100948
Internal energy at 298.15 K (Hartree): -403.092871
Enthalpy at 298.15 K (Hartree): -403.091927
Free energy at 298.15 K (Hartree): -403.133892
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1896.3955764091
Atomization energy at 298.15 K (kcal/mol): -1909.1026336591
Atomization enthalpy at 298.15 K (kcal/mol): -1920.364537682
Atomization free energy at 298.15 K (kcal/mol): -1760.819746923