Molecule SMILES: O=C1NCC2C3CC2C13
Rotational constants A, B, C (GHz): 3.11438, 1.69937, 1.27164
Dipole moment mu (Debye): 3.9648
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 994.2888
Zero-point vibrational energy (Hartree): 0.151746
Internal energy at 0 K (Hartree): -401.948752
Internal energy at 298.15 K (Hartree): -401.942043
Enthalpy at 298.15 K (Hartree): -401.941098
Free energy at 298.15 K (Hartree): -401.97985
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1801.233836559
Atomization energy at 298.15 K (kcal/mol): -1813.022220633
Atomization enthalpy at 298.15 K (kcal/mol): -1823.097505137
Atomization free energy at 298.15 K (kcal/mol): -1677.870587231