Molecule SMILES: NC1(C#N)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.63438, 1.84565, 1.37857
Dipole moment mu (Debye): 2.9901
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 957.4676
Zero-point vibrational energy (Hartree): 0.13776
Internal energy at 0 K (Hartree): -380.840606
Internal energy at 298.15 K (Hartree): -380.833079
Enthalpy at 298.15 K (Hartree): -380.832135
Free energy at 298.15 K (Hartree): -380.872154
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1721.442929664
Atomization energy at 298.15 K (kcal/mol): -1731.829458632
Atomization enthalpy at 298.15 K (kcal/mol): -1741.31237464
Atomization free energy at 298.15 K (kcal/mol): -1604.995457025