Molecule SMILES: CCC1NC1CCC#N
Rotational constants A, B, C (GHz): 4.01104, 0.63596, 0.59193
Dipole moment mu (Debye): 5.0957
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1905.6629
Zero-point vibrational energy (Hartree): 0.182392
Internal energy at 0 K (Hartree): -383.270495
Internal energy at 298.15 K (Hartree): -383.260397
Enthalpy at 298.15 K (Hartree): -383.259453
Free energy at 298.15 K (Hartree): -383.306964
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -1990.516906337
Atomization energy at 298.15 K (kcal/mol): -2002.8443206421
Atomization enthalpy at 298.15 K (kcal/mol): -2014.69922067
Atomization free energy at 298.15 K (kcal/mol): -1850.415481943