Molecule SMILES: CCCNC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.78942, 0.84941, 0.72495
Dipole moment mu (Debye): 4.6615
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1650.7362
Zero-point vibrational energy (Hartree): 0.181659
Internal energy at 0 K (Hartree): -383.263911
Internal energy at 298.15 K (Hartree): -383.253786
Enthalpy at 298.15 K (Hartree): -383.252842
Free energy at 298.15 K (Hartree): -383.29973
Heat capacity at 298.15 K (cal/mol K): 36.7
Atomization energy at 0 K (kcal/mol): -1986.385387081
Atomization energy at 298.15 K (kcal/mol): -1998.6958586431
Atomization enthalpy at 298.15 K (kcal/mol): -2010.550758671
Atomization free energy at 298.15 K (kcal/mol): -1845.876081837