Molecule SMILES: CCC1OC11CC2NC12
Rotational constants A, B, C (GHz): 4.37941, 0.93995, 0.93124
Dipole moment mu (Debye): 1.2359
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1370.4117
Zero-point vibrational energy (Hartree): 0.170292
Internal energy at 0 K (Hartree): -403.083213
Internal energy at 298.15 K (Hartree): -403.074592
Enthalpy at 298.15 K (Hartree): -403.073647
Free energy at 298.15 K (Hartree): -403.116752
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1885.2667042941
Atomization energy at 298.15 K (kcal/mol): -1897.632396648
Atomization enthalpy at 298.15 K (kcal/mol): -1908.893673162
Atomization free energy at 298.15 K (kcal/mol): -1750.0642426631