Molecule SMILES: NC1(C#N)C2CC1CC2
Rotational constants A, B, C (GHz): 2.47797, 1.79557, 1.35226
Dipole moment mu (Debye): 2.8887
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1004.7797
Zero-point vibrational energy (Hartree): 0.162424
Internal energy at 0 K (Hartree): -382.071559
Internal energy at 298.15 K (Hartree): -382.063824
Enthalpy at 298.15 K (Hartree): -382.06288
Free energy at 298.15 K (Hartree): -382.103302
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1866.025395827
Atomization energy at 298.15 K (kcal/mol): -1878.058508411
Atomization enthalpy at 298.15 K (kcal/mol): -1888.727416429
Atomization free energy at 298.15 K (kcal/mol): -1736.329325671