Molecule SMILES: COC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.66822, 1.78196, 1.64635
Dipole moment mu (Debye): 1.9868
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 838.1089
Zero-point vibrational energy (Hartree): 0.142526
Internal energy at 0 K (Hartree): -363.778917
Internal energy at 298.15 K (Hartree): -363.771962
Enthalpy at 298.15 K (Hartree): -363.771018
Free energy at 298.15 K (Hartree): -363.810113
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1598.508896492
Atomization energy at 298.15 K (kcal/mol): -1609.253733099
Atomization enthalpy at 298.15 K (kcal/mol): -1618.737276616
Atomization free energy at 298.15 K (kcal/mol): -1484.334261451