Molecule SMILES: CC1C(NC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.99455, 1.15402, 0.95762
Dipole moment mu (Debye): 3.3009
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1272.2646
Zero-point vibrational energy (Hartree): 0.159826
Internal energy at 0 K (Hartree): -419.204209
Internal energy at 298.15 K (Hartree): -419.195364
Enthalpy at 298.15 K (Hartree): -419.19442
Free energy at 298.15 K (Hartree): -419.238184
Heat capacity at 298.15 K (cal/mol K): 32.655
Atomization energy at 0 K (kcal/mol): -1812.588611914
Atomization energy at 298.15 K (kcal/mol): -1823.924561999
Atomization enthalpy at 298.15 K (kcal/mol): -1834.593470017
Atomization free energy at 298.15 K (kcal/mol): -1684.037118174