Molecule SMILES: CC1CN2C=CN=C2O1
Rotational constants A, B, C (GHz): 4.57354, 1.32763, 1.07479
Dipole moment mu (Debye): 4.974
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1105.369
Zero-point vibrational energy (Hartree): 0.138834
Internal energy at 0 K (Hartree): -418.048048
Internal energy at 298.15 K (Hartree): -418.040696
Enthalpy at 298.15 K (Hartree): -418.039752
Free energy at 298.15 K (Hartree): -418.080089
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1714.938798879
Atomization energy at 298.15 K (kcal/mol): -1725.4345144131
Atomization enthalpy at 298.15 K (kcal/mol): -1734.917430421
Atomization free energy at 298.15 K (kcal/mol): -1598.544664505