Molecule SMILES: N=C1OC23CN4C2CC134
Rotational constants A, B, C (GHz): 3.46392, 1.75799, 1.53786
Dipole moment mu (Debye): 2.2758
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 874.4843
Zero-point vibrational energy (Hartree): 0.112657
Internal energy at 0 K (Hartree): -416.618778
Internal energy at 298.15 K (Hartree): -416.612321
Enthalpy at 298.15 K (Hartree): -416.611377
Free energy at 298.15 K (Hartree): -416.649366
Heat capacity at 298.15 K (cal/mol K): 26.334
Atomization energy at 0 K (kcal/mol): -1445.910630363
Atomization energy at 298.15 K (kcal/mol): -1455.190860964
Atomization enthalpy at 298.15 K (kcal/mol): -1463.487784962
Atomization free energy at 298.15 K (kcal/mol): -1341.975687184