Molecule SMILES: CCC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.02692, 2.74901, 1.71963
Dipole moment mu (Debye): 4.8629
Isotropic polarizability alpha (Bohr^3): 61.46
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 762.0576
Zero-point vibrational energy (Hartree): 0.12523
Internal energy at 0 K (Hartree): -304.688809
Internal energy at 298.15 K (Hartree): -304.681478
Enthalpy at 298.15 K (Hartree): -304.680534
Free energy at 298.15 K (Hartree): -304.72012
Heat capacity at 298.15 K (cal/mol K): 26.386
Atomization energy at 0 K (kcal/mol): -1433.885047887
Atomization energy at 298.15 K (kcal/mol): -1442.6162081131
Atomization enthalpy at 298.15 K (kcal/mol): -1450.914387129
Atomization free energy at 298.15 K (kcal/mol): -1335.5430924251