Molecule SMILES: CC1(CN1C=O)C1CN1
Rotational constants A, B, C (GHz): 4.06899, 0.92864, 0.90961
Dipole moment mu (Debye): 3.0355
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1341.1766
Zero-point vibrational energy (Hartree): 0.158305
Internal energy at 0 K (Hartree): -419.170937
Internal energy at 298.15 K (Hartree): -419.16178
Enthalpy at 298.15 K (Hartree): -419.160836
Free energy at 298.15 K (Hartree): -419.205446
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -1791.710132466
Atomization energy at 298.15 K (kcal/mol): -1802.8502997431
Atomization enthalpy at 298.15 K (kcal/mol): -1813.519207761
Atomization free energy at 298.15 K (kcal/mol): -1663.493728532