Molecule SMILES: NC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.95085, 1.9336, 1.76197
Dipole moment mu (Debye): 3.3204
Isotropic polarizability alpha (Bohr^3): 56.15
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 732.5348
Zero-point vibrational energy (Hartree): 0.10149
Internal energy at 0 K (Hartree): -340.618148
Internal energy at 298.15 K (Hartree): -340.610936
Enthalpy at 298.15 K (Hartree): -340.609992
Free energy at 298.15 K (Hartree): -340.648992
Heat capacity at 298.15 K (cal/mol K): 26.318
Atomization energy at 0 K (kcal/mol): -1253.211401589
Atomization energy at 298.15 K (kcal/mol): -1260.239502389
Atomization enthalpy at 298.15 K (kcal/mol): -1267.351689395
Atomization free energy at 298.15 K (kcal/mol): -1167.691337524