Molecule SMILES: CC1C2CC1N2CC#N
Rotational constants A, B, C (GHz): 4.61847, 0.91949, 0.87591
Dipole moment mu (Debye): 4.7087
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1371.0731
Zero-point vibrational energy (Hartree): 0.159361
Internal energy at 0 K (Hartree): -382.001577
Internal energy at 298.15 K (Hartree): -381.993178
Enthalpy at 298.15 K (Hartree): -381.992234
Free energy at 298.15 K (Hartree): -382.035095
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1822.111060989
Atomization energy at 298.15 K (kcal/mol): -1833.7275075971
Atomization enthalpy at 298.15 K (kcal/mol): -1844.396415615
Atomization free energy at 298.15 K (kcal/mol): -1693.5288193081