Molecule SMILES: C1OCC23NC12CC=C3
Rotational constants A, B, C (GHz): 3.28083, 1.70756, 1.43968
Dipole moment mu (Debye): 3.0644
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 943.2796
Zero-point vibrational energy (Hartree): 0.150766
Internal energy at 0 K (Hartree): -401.927416
Internal energy at 298.15 K (Hartree): -401.92065
Enthalpy at 298.15 K (Hartree): -401.919706
Free energy at 298.15 K (Hartree): -401.958205
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1787.845304535
Atomization energy at 298.15 K (kcal/mol): -1799.5979205961
Atomization enthalpy at 298.15 K (kcal/mol): -1809.673832609
Atomization free energy at 298.15 K (kcal/mol): -1664.2881549261