Molecule SMILES: CCC1(NCC1O)C#N
Rotational constants A, B, C (GHz): 2.03264, 1.47211, 1.15149
Dipole moment mu (Debye): 3.1551
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1170.8492
Zero-point vibrational energy (Hartree): 0.158896
Internal energy at 0 K (Hartree): -419.197595
Internal energy at 298.15 K (Hartree): -419.188123
Enthalpy at 298.15 K (Hartree): -419.187179
Free energy at 298.15 K (Hartree): -419.231961
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1808.438267388
Atomization energy at 298.15 K (kcal/mol): -1819.3807693301
Atomization enthalpy at 298.15 K (kcal/mol): -1830.049677348
Atomization free energy at 298.15 K (kcal/mol): -1680.132129667