Molecule SMILES: C1CC1(C=O)NC=O
Rotational constants A, B, C (GHz): 3.50242, 1.68871, 1.25091
Dipole moment mu (Debye): 1.5855
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 937.1202
Zero-point vibrational energy (Hartree): 0.118111
Internal energy at 0 K (Hartree): -399.82278
Internal energy at 298.15 K (Hartree): -399.815083
Enthalpy at 298.15 K (Hartree): -399.814139
Free energy at 298.15 K (Hartree): -399.854909
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1489.7000909101
Atomization energy at 298.15 K (kcal/mol): -1498.2015828421
Atomization enthalpy at 298.15 K (kcal/mol): -1506.499134349
Atomization free energy at 298.15 K (kcal/mol): -1389.2258598661