Molecule SMILES: NC(=O)C12CC3C1CC23
Rotational constants A, B, C (GHz): 3.06387, 1.60182, 1.20916
Dipole moment mu (Debye): 3.3631
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1035.6747
Zero-point vibrational energy (Hartree): 0.148299
Internal energy at 0 K (Hartree): -401.90836
Internal energy at 298.15 K (Hartree): -401.900325
Enthalpy at 298.15 K (Hartree): -401.899381
Free energy at 298.15 K (Hartree): -401.941755
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1775.887493031
Atomization energy at 298.15 K (kcal/mol): -1786.843800171
Atomization enthalpy at 298.15 K (kcal/mol): -1796.919712184
Atomization free energy at 298.15 K (kcal/mol): -1653.965631876