Molecule SMILES: NC1(C#N)C2CC=CC12
Rotational constants A, B, C (GHz): 3.76476, 1.22482, 1.20137
Dipole moment mu (Debye): 4.7406
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1079.5446
Zero-point vibrational energy (Hartree): 0.137543
Internal energy at 0 K (Hartree): -380.872444
Internal energy at 298.15 K (Hartree): -380.864553
Enthalpy at 298.15 K (Hartree): -380.863609
Free energy at 298.15 K (Hartree): -380.904556
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1741.421561206
Atomization energy at 298.15 K (kcal/mol): -1751.579676898
Atomization enthalpy at 298.15 K (kcal/mol): -1761.062592906
Atomization free energy at 298.15 K (kcal/mol): -1625.328003643