Molecule SMILES: CCC1(CN1)C1CN1C
Rotational constants A, B, C (GHz): 2.49556, 1.16188, 1.06811
Dipole moment mu (Debye): 2.7715
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1309.5517
Zero-point vibrational energy (Hartree): 0.20514
Internal energy at 0 K (Hartree): -384.406221
Internal energy at 298.15 K (Hartree): -384.396258
Enthalpy at 298.15 K (Hartree): -384.395314
Free energy at 298.15 K (Hartree): -384.441654
Heat capacity at 298.15 K (cal/mol K): 37.347
Atomization energy at 0 K (kcal/mol): -2075.3435729571
Atomization energy at 298.15 K (kcal/mol): -2089.5328064651
Atomization enthalpy at 298.15 K (kcal/mol): -2102.573698503
Atomization free energy at 298.15 K (kcal/mol): -1921.2210874671