Molecule SMILES: O=C1CC2C3C1N=CN23
Rotational constants A, B, C (GHz): 3.25211, 1.88488, 1.54887
Dipole moment mu (Debye): 2.8433
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 850.5198
Zero-point vibrational energy (Hartree): 0.115247
Internal energy at 0 K (Hartree): -416.808031
Internal energy at 298.15 K (Hartree): -416.80184
Enthalpy at 298.15 K (Hartree): -416.800896
Free energy at 298.15 K (Hartree): -416.838614
Heat capacity at 298.15 K (cal/mol K): 24.984
Atomization energy at 0 K (kcal/mol): -1564.6685911401
Atomization energy at 298.15 K (kcal/mol): -1574.1157391351
Atomization enthalpy at 298.15 K (kcal/mol): -1582.412663133
Atomization free energy at 298.15 K (kcal/mol): -1460.7305104161