Molecule SMILES: CC12C3C4C3N1C2C4O
Rotational constants A, B, C (GHz): 2.80199, 1.78711, 1.47329
Dipole moment mu (Debye): 1.9194
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 952.1015
Zero-point vibrational energy (Hartree): 0.148462
Internal energy at 0 K (Hartree): -401.891158
Internal energy at 298.15 K (Hartree): -401.8838
Enthalpy at 298.15 K (Hartree): -401.882856
Free energy at 298.15 K (Hartree): -401.922552
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1765.0930832131
Atomization energy at 298.15 K (kcal/mol): -1776.4742139461
Atomization enthalpy at 298.15 K (kcal/mol): -1786.550125959
Atomization free energy at 298.15 K (kcal/mol): -1641.9155765491