Molecule SMILES: CC1(CNC1=O)NC=O
Rotational constants A, B, C (GHz): 2.94283, 1.20439, 1.13558
Dipole moment mu (Debye): 1.3176
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1134.5894
Zero-point vibrational energy (Hartree): 0.13554
Internal energy at 0 K (Hartree): -455.192807
Internal energy at 298.15 K (Hartree): -455.183731
Enthalpy at 298.15 K (Hartree): -455.182787
Free energy at 298.15 K (Hartree): -455.226825
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1669.1005214471
Atomization energy at 298.15 K (kcal/mol): -1678.5137839561
Atomization enthalpy at 298.15 K (kcal/mol): -1687.996699964
Atomization free energy at 298.15 K (kcal/mol): -1553.690948694