Molecule SMILES: C1CCC2(C1)CN2C=O
Rotational constants A, B, C (GHz): 3.54248, 1.08597, 0.97279
Dipole moment mu (Debye): 3.8534
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1273.4306
Zero-point vibrational energy (Hartree): 0.17195
Internal energy at 0 K (Hartree): -403.161853
Internal energy at 298.15 K (Hartree): -403.153365
Enthalpy at 298.15 K (Hartree): -403.152421
Free energy at 298.15 K (Hartree): -403.195909
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1934.614012054
Atomization energy at 298.15 K (kcal/mol): -1947.063163105
Atomization enthalpy at 298.15 K (kcal/mol): -1958.325067128
Atomization free energy at 298.15 K (kcal/mol): -1799.735972576