Molecule SMILES: CC1C2C3CN2C13C#N
Rotational constants A, B, C (GHz): 2.2509, 1.92741, 1.23611
Dipole moment mu (Debye): 4.4523
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1028.1762
Zero-point vibrational energy (Hartree): 0.136512
Internal energy at 0 K (Hartree): -380.787152
Internal energy at 298.15 K (Hartree): -380.779597
Enthalpy at 298.15 K (Hartree): -380.778653
Free energy at 298.15 K (Hartree): -380.819063
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1687.900063578
Atomization energy at 298.15 K (kcal/mol): -1698.2690222941
Atomization enthalpy at 298.15 K (kcal/mol): -1707.751938302
Atomization free energy at 298.15 K (kcal/mol): -1571.6803767061