Molecule SMILES: CC1C2CC1(C#N)N2C
Rotational constants A, B, C (GHz): 1.96743, 1.81065, 1.13163
Dipole moment mu (Debye): 4.1825
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1140.2162
Zero-point vibrational energy (Hartree): 0.158859
Internal energy at 0 K (Hartree): -382.008303
Internal energy at 298.15 K (Hartree): -381.999595
Enthalpy at 298.15 K (Hartree): -381.99865
Free energy at 298.15 K (Hartree): -382.041372
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1826.3316865231
Atomization energy at 298.15 K (kcal/mol): -1837.7542328501
Atomization enthalpy at 298.15 K (kcal/mol): -1848.422513359
Atomization free energy at 298.15 K (kcal/mol): -1697.4676933011