Molecule SMILES: CC1(CC1O)C(N)C#N
Rotational constants A, B, C (GHz): 2.34586, 1.32577, 0.98813
Dipole moment mu (Debye): 2.1134
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1230.5596
Zero-point vibrational energy (Hartree): 0.158035
Internal energy at 0 K (Hartree): -419.194717
Internal energy at 298.15 K (Hartree): -419.18475
Enthalpy at 298.15 K (Hartree): -419.183806
Free energy at 298.15 K (Hartree): -419.229285
Heat capacity at 298.15 K (cal/mol K): 36.766
Atomization energy at 0 K (kcal/mol): -1806.6322964861
Atomization energy at 298.15 K (kcal/mol): -1817.264181473
Atomization enthalpy at 298.15 K (kcal/mol): -1827.9330894911
Atomization free energy at 298.15 K (kcal/mol): -1678.452915583