Molecule SMILES: C1OCC11CCC2NC12
Rotational constants A, B, C (GHz): 3.36883, 1.33613, 1.20361
Dipole moment mu (Debye): 2.322
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1098.1606
Zero-point vibrational energy (Hartree): 0.173564
Internal energy at 0 K (Hartree): -403.112171
Internal energy at 298.15 K (Hartree): -403.104551
Enthalpy at 298.15 K (Hartree): -403.103607
Free energy at 298.15 K (Hartree): -403.144734
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1903.4381099161
Atomization energy at 298.15 K (kcal/mol): -1916.4319387791
Atomization enthalpy at 298.15 K (kcal/mol): -1927.693842802
Atomization free energy at 298.15 K (kcal/mol): -1767.6231995011