Molecule SMILES: O=C1C=CC2C3C1CN23
Rotational constants A, B, C (GHz): 3.15038, 1.80503, 1.39301
Dipole moment mu (Debye): 2.1437
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 914.8494
Zero-point vibrational energy (Hartree): 0.127108
Internal energy at 0 K (Hartree): -400.729224
Internal energy at 298.15 K (Hartree): -400.722808
Enthalpy at 298.15 K (Hartree): -400.721864
Free energy at 298.15 K (Hartree): -400.759878
Heat capacity at 298.15 K (cal/mol K): 26.198
Atomization energy at 0 K (kcal/mol): -1663.8206607211
Atomization energy at 298.15 K (kcal/mol): -1674.015799444
Atomization enthalpy at 298.15 K (kcal/mol): -1682.905719447
Atomization free energy at 298.15 K (kcal/mol): -1553.549759169