Molecule SMILES: C1CC1(C(=O)N)NC=O
Rotational constants A, B, C (GHz): 2.35164, 1.54529, 1.10582
Dipole moment mu (Debye): 3.1457
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1105.2244
Zero-point vibrational energy (Hartree): 0.136267
Internal energy at 0 K (Hartree): -455.192835
Internal energy at 298.15 K (Hartree): -455.184067
Enthalpy at 298.15 K (Hartree): -455.183122
Free energy at 298.15 K (Hartree): -455.226576
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1669.118091699
Atomization energy at 298.15 K (kcal/mol): -1678.7246269801
Atomization enthalpy at 298.15 K (kcal/mol): -1688.206915479
Atomization free energy at 298.15 K (kcal/mol): -1553.534698953