Molecule SMILES: CC12CN=C3C1C1C2N31
Rotational constants A, B, C (GHz): 2.80242, 2.37404, 1.63952
Dipole moment mu (Debye): 4.0628
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 843.9138
Zero-point vibrational energy (Hartree): 0.136086
Internal energy at 0 K (Hartree): -380.729174
Internal energy at 298.15 K (Hartree): -380.722546
Enthalpy at 298.15 K (Hartree): -380.721602
Free energy at 298.15 K (Hartree): -380.759551
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1651.518346776
Atomization energy at 298.15 K (kcal/mol): -1662.4690063351
Atomization enthalpy at 298.15 K (kcal/mol): -1671.951922343
Atomization free energy at 298.15 K (kcal/mol): -1534.336061098