Molecule SMILES: NC(C#N)C1CC2CC12
Rotational constants A, B, C (GHz): 2.86958, 1.21953, 0.96165
Dipole moment mu (Debye): 2.9068
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1243.9303
Zero-point vibrational energy (Hartree): 0.160702
Internal energy at 0 K (Hartree): -382.045636
Internal energy at 298.15 K (Hartree): -382.037011
Enthalpy at 298.15 K (Hartree): -382.036067
Free energy at 298.15 K (Hartree): -382.079219
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1849.75848002
Atomization energy at 298.15 K (kcal/mol): -1861.233109594
Atomization enthalpy at 298.15 K (kcal/mol): -1871.902017612
Atomization free energy at 298.15 K (kcal/mol): -1721.217026424