Molecule SMILES: CC1(CNC(=O)C1=O)C
Rotational constants A, B, C (GHz): 2.51342, 1.50639, 1.19219
Dipole moment mu (Debye): 5.6591
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1096.058
Zero-point vibrational energy (Hartree): 0.147261
Internal energy at 0 K (Hartree): -439.147661
Internal energy at 298.15 K (Hartree): -439.138687
Enthalpy at 298.15 K (Hartree): -439.137743
Free energy at 298.15 K (Hartree): -439.181373
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1789.3751714771
Atomization energy at 298.15 K (kcal/mol): -1799.7416201571
Atomization enthalpy at 298.15 K (kcal/mol): -1809.81753217
Atomization free energy at 298.15 K (kcal/mol): -1667.396207003