Molecule SMILES: C1OC11CN2CC12
Rotational constants A, B, C (GHz): 6.41807, 2.33187, 2.13236
Dipole moment mu (Debye): 2.422
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 639.7422
Zero-point vibrational energy (Hartree): 0.113892
Internal energy at 0 K (Hartree): -324.496997
Internal energy at 298.15 K (Hartree): -324.491289
Enthalpy at 298.15 K (Hartree): -324.490345
Free energy at 298.15 K (Hartree): -324.526281
Heat capacity at 298.15 K (cal/mol K): 22.153
Atomization energy at 0 K (kcal/mol): -1325.7922300741
Atomization energy at 298.15 K (kcal/mol): -1334.653284663
Atomization enthalpy at 298.15 K (kcal/mol): -1342.358467674
Atomization free energy at 298.15 K (kcal/mol): -1232.915878002