Molecule SMILES: NC(=O)C1C2C3CC1C23
Rotational constants A, B, C (GHz): 3.57189, 1.33466, 1.27006
Dipole moment mu (Debye): 3.3886
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1049.9674
Zero-point vibrational energy (Hartree): 0.148877
Internal energy at 0 K (Hartree): -401.928281
Internal energy at 298.15 K (Hartree): -401.920386
Enthalpy at 298.15 K (Hartree): -401.919441
Free energy at 298.15 K (Hartree): -401.961712
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1788.3880998201
Atomization energy at 298.15 K (kcal/mol): -1799.43225822
Atomization enthalpy at 298.15 K (kcal/mol): -1809.507542724
Atomization free energy at 298.15 K (kcal/mol): -1666.488828989