Molecule SMILES: O=C1CC(CN1)N1CC1
Rotational constants A, B, C (GHz): 4.51768, 0.96556, 0.8288
Dipole moment mu (Debye): 4.0801
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1365.3572
Zero-point vibrational energy (Hartree): 0.161073
Internal energy at 0 K (Hartree): -419.221121
Internal energy at 298.15 K (Hartree): -419.212883
Enthalpy at 298.15 K (Hartree): -419.211939
Free energy at 298.15 K (Hartree): -419.254484
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1823.201044122
Atomization energy at 298.15 K (kcal/mol): -1834.91789217
Atomization enthalpy at 298.15 K (kcal/mol): -1845.586800188
Atomization free energy at 298.15 K (kcal/mol): -1694.265514874