Molecule SMILES: O=CC1=NC2CC3C2N13
Rotational constants A, B, C (GHz): 3.96804, 1.42267, 1.26474
Dipole moment mu (Debye): 3.8194
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 982.872
Zero-point vibrational energy (Hartree): 0.113984
Internal energy at 0 K (Hartree): -416.767665
Internal energy at 298.15 K (Hartree): -416.761077
Enthalpy at 298.15 K (Hartree): -416.760133
Free energy at 298.15 K (Hartree): -416.798896
Heat capacity at 298.15 K (cal/mol K): 25.621
Atomization energy at 0 K (kcal/mol): -1539.3385628461
Atomization energy at 298.15 K (kcal/mol): -1548.536589768
Atomization enthalpy at 298.15 K (kcal/mol): -1556.833513766
Atomization free energy at 298.15 K (kcal/mol): -1435.8071079541