Molecule SMILES: O=C1C=CC2C3CN1C23
Rotational constants A, B, C (GHz): 3.10811, 1.91449, 1.43297
Dipole moment mu (Debye): 4.5192
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 897.0955
Zero-point vibrational energy (Hartree): 0.126708
Internal energy at 0 K (Hartree): -400.728286
Internal energy at 298.15 K (Hartree): -400.721812
Enthalpy at 298.15 K (Hartree): -400.720868
Free energy at 298.15 K (Hartree): -400.759202
Heat capacity at 298.15 K (cal/mol K): 26.228
Atomization energy at 0 K (kcal/mol): -1663.2320572791
Atomization energy at 298.15 K (kcal/mol): -1673.39080048
Atomization enthalpy at 298.15 K (kcal/mol): -1682.280720483
Atomization free energy at 298.15 K (kcal/mol): -1553.125563085