Molecule SMILES: O=CC1C2C3CN=C1N23
Rotational constants A, B, C (GHz): 3.32658, 1.57927, 1.44053
Dipole moment mu (Debye): 1.4993
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 923.0559
Zero-point vibrational energy (Hartree): 0.112514
Internal energy at 0 K (Hartree): -416.702878
Internal energy at 298.15 K (Hartree): -416.695943
Enthalpy at 298.15 K (Hartree): -416.694999
Free energy at 298.15 K (Hartree): -416.734712
Heat capacity at 298.15 K (cal/mol K): 26.186
Atomization energy at 0 K (kcal/mol): -1498.6841372631
Atomization energy at 298.15 K (kcal/mol): -1507.6644185621
Atomization enthalpy at 298.15 K (kcal/mol): -1515.96134256
Atomization free energy at 298.15 K (kcal/mol): -1395.531070298