Molecule SMILES: CC1C2C3N1CC23C#N
Rotational constants A, B, C (GHz): 4.65377, 1.16584, 1.0565
Dipole moment mu (Debye): 3.5214
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1143.3926
Zero-point vibrational energy (Hartree): 0.136987
Internal energy at 0 K (Hartree): -380.813047
Internal energy at 298.15 K (Hartree): -380.805535
Enthalpy at 298.15 K (Hartree): -380.804591
Free energy at 298.15 K (Hartree): -380.844863
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1704.149409133
Atomization energy at 298.15 K (kcal/mol): -1714.5453507361
Atomization enthalpy at 298.15 K (kcal/mol): -1724.028266744
Atomization free energy at 298.15 K (kcal/mol): -1587.870108906