Molecule SMILES: O=CNC1CC11CCO1
Rotational constants A, B, C (GHz): 2.63619, 1.39103, 1.06969
Dipole moment mu (Debye): 3.5471
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1149.8038
Zero-point vibrational energy (Hartree): 0.147265
Internal energy at 0 K (Hartree): -439.068773
Internal energy at 298.15 K (Hartree): -439.060141
Enthalpy at 298.15 K (Hartree): -439.059197
Free energy at 298.15 K (Hartree): -439.102764
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1739.8722414851
Atomization energy at 298.15 K (kcal/mol): -1750.4532982431
Atomization enthalpy at 298.15 K (kcal/mol): -1760.529210256
Atomization free energy at 298.15 K (kcal/mol): -1618.068352022