Molecule SMILES: O=CNC1C2CCC12
Rotational constants A, B, C (GHz): 4.36747, 1.48275, 1.42942
Dipole moment mu (Debye): 3.5809
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 932.8721
Zero-point vibrational energy (Hartree): 0.14332
Internal energy at 0 K (Hartree): -363.854274
Internal energy at 298.15 K (Hartree): -363.846825
Enthalpy at 298.15 K (Hartree): -363.845881
Free energy at 298.15 K (Hartree): -363.886989
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1645.796092205
Atomization energy at 298.15 K (kcal/mol): -1656.2309393661
Atomization enthalpy at 298.15 K (kcal/mol): -1665.714482883
Atomization free energy at 298.15 K (kcal/mol): -1532.574643335