Molecule SMILES: N=C1OCCNC11CC1
Rotational constants A, B, C (GHz): 2.47865, 1.77914, 1.17714
Dipole moment mu (Debye): 2.9334
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1069.6143
Zero-point vibrational energy (Hartree): 0.161846
Internal energy at 0 K (Hartree): -419.200073
Internal energy at 298.15 K (Hartree): -419.192202
Enthalpy at 298.15 K (Hartree): -419.191258
Free energy at 298.15 K (Hartree): -419.232568
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1809.99323469
Atomization energy at 298.15 K (kcal/mol): -1821.940378541
Atomization enthalpy at 298.15 K (kcal/mol): -1832.609286559
Atomization free energy at 298.15 K (kcal/mol): -1680.51302763