Molecule SMILES: OC1CC2C3CN=C1N23
Rotational constants A, B, C (GHz): 3.2082, 1.81461, 1.40784
Dipole moment mu (Debye): 2.7532
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 922.1821
Zero-point vibrational energy (Hartree): 0.139213
Internal energy at 0 K (Hartree): -417.960505
Internal energy at 298.15 K (Hartree): -417.953928
Enthalpy at 298.15 K (Hartree): -417.952984
Free energy at 298.15 K (Hartree): -417.99118
Heat capacity at 298.15 K (cal/mol K): 27.117
Atomization energy at 0 K (kcal/mol): -1660.0047784921
Atomization energy at 298.15 K (kcal/mol): -1670.986813501
Atomization enthalpy at 298.15 K (kcal/mol): -1680.469729509
Atomization free energy at 298.15 K (kcal/mol): -1542.7534668241