Molecule SMILES: CN1C2CC2C1C#N
Rotational constants A, B, C (GHz): 3.17562, 2.08243, 1.60549
Dipole moment mu (Debye): 3.4758
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 836.0193
Zero-point vibrational energy (Hartree): 0.13085
Internal energy at 0 K (Hartree): -342.744996
Internal energy at 298.15 K (Hartree): -342.737615
Enthalpy at 298.15 K (Hartree): -342.736671
Free energy at 298.15 K (Hartree): -342.776511
Heat capacity at 298.15 K (cal/mol K): 27.569
Atomization energy at 0 K (kcal/mol): -1565.294845122
Atomization energy at 298.15 K (kcal/mol): -1574.8838101511
Atomization enthalpy at 298.15 K (kcal/mol): -1583.774357663
Atomization free energy at 298.15 K (kcal/mol): -1457.953783091