Molecule SMILES: CC1C2N3C1CC23C#N
Rotational constants A, B, C (GHz): 4.53827, 1.18054, 1.05824
Dipole moment mu (Debye): 4.9976
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1143.3898
Zero-point vibrational energy (Hartree): 0.137156
Internal energy at 0 K (Hartree): -380.829846
Internal energy at 298.15 K (Hartree): -380.82231
Enthalpy at 298.15 K (Hartree): -380.821366
Free energy at 298.15 K (Hartree): -380.861698
Heat capacity at 298.15 K (cal/mol K): 29.192
Atomization energy at 0 K (kcal/mol): -1714.690932824
Atomization energy at 298.15 K (kcal/mol): -1725.0718142111
Atomization enthalpy at 298.15 K (kcal/mol): -1734.554730219
Atomization free energy at 298.15 K (kcal/mol): -1598.434222921