Molecule SMILES: OC1C2C3C2N2C3CC12
Rotational constants A, B, C (GHz): 2.87482, 2.0814, 1.66646
Dipole moment mu (Debye): 1.0265
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 862.4838
Zero-point vibrational energy (Hartree): 0.150924
Internal energy at 0 K (Hartree): -401.884363
Internal energy at 298.15 K (Hartree): -401.877994
Enthalpy at 298.15 K (Hartree): -401.87705
Free energy at 298.15 K (Hartree): -401.914731
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -1760.8291595581
Atomization energy at 298.15 K (kcal/mol): -1772.8308966921
Atomization enthalpy at 298.15 K (kcal/mol): -1782.906808705
Atomization free energy at 298.15 K (kcal/mol): -1637.00782866