Molecule SMILES: OC12C3C1N1CCC2C31
Rotational constants A, B, C (GHz): 2.97744, 1.91343, 1.6105
Dipole moment mu (Debye): 1.4128
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 889.6035
Zero-point vibrational energy (Hartree): 0.149967
Internal energy at 0 K (Hartree): -401.881704
Internal energy at 298.15 K (Hartree): -401.875015
Enthalpy at 298.15 K (Hartree): -401.874071
Free energy at 298.15 K (Hartree): -401.912377
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1759.160613127
Atomization energy at 298.15 K (kcal/mol): -1770.9615473811
Atomization enthalpy at 298.15 K (kcal/mol): -1781.037459394
Atomization free energy at 298.15 K (kcal/mol): -1635.5306724741