Molecule SMILES: NC(CC1COC1)C#N
Rotational constants A, B, C (GHz): 4.3083, 0.78346, 0.69881
Dipole moment mu (Debye): 1.7175
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1565.7783
Zero-point vibrational energy (Hartree): 0.159864
Internal energy at 0 K (Hartree): -419.1877
Internal energy at 298.15 K (Hartree): -419.178323
Enthalpy at 298.15 K (Hartree): -419.177379
Free energy at 298.15 K (Hartree): -419.222831
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1802.229065833
Atomization energy at 298.15 K (kcal/mol): -1813.23118113
Atomization enthalpy at 298.15 K (kcal/mol): -1823.900089148
Atomization free energy at 298.15 K (kcal/mol): -1674.402972497