Molecule SMILES: OC1CC(C1)NCC#N
Rotational constants A, B, C (GHz): 5.27449, 0.64158, 0.6363
Dipole moment mu (Debye): 4.3374
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1743.6752
Zero-point vibrational energy (Hartree): 0.158991
Internal energy at 0 K (Hartree): -419.187488
Internal energy at 298.15 K (Hartree): -419.178116
Enthalpy at 298.15 K (Hartree): -419.177172
Free energy at 298.15 K (Hartree): -419.22265
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1802.096033925
Atomization energy at 298.15 K (kcal/mol): -1813.1012867671
Atomization enthalpy at 298.15 K (kcal/mol): -1823.770194785
Atomization free energy at 298.15 K (kcal/mol): -1674.289393368