Molecule SMILES: CC12CC3C1N3C2C#N
Rotational constants A, B, C (GHz): 2.56902, 1.69662, 1.36165
Dipole moment mu (Debye): 4.6059
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 991.777
Zero-point vibrational energy (Hartree): 0.136601
Internal energy at 0 K (Hartree): -380.820755
Internal energy at 298.15 K (Hartree): -380.813193
Enthalpy at 298.15 K (Hartree): -380.812249
Free energy at 298.15 K (Hartree): -380.852607
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1708.9862485051
Atomization energy at 298.15 K (kcal/mol): -1719.3508146581
Atomization enthalpy at 298.15 K (kcal/mol): -1728.833730666
Atomization free energy at 298.15 K (kcal/mol): -1592.729538602