Molecule SMILES: CC1(CNC(=O)N1)C=O
Rotational constants A, B, C (GHz): 3.08785, 1.15448, 1.12404
Dipole moment mu (Debye): 2.9538
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1147.4222
Zero-point vibrational energy (Hartree): 0.135962
Internal energy at 0 K (Hartree): -455.204587
Internal energy at 298.15 K (Hartree): -455.195844
Enthalpy at 298.15 K (Hartree): -455.1949
Free energy at 298.15 K (Hartree): -455.238388
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1676.4925774671
Atomization energy at 298.15 K (kcal/mol): -1686.1148004731
Atomization enthalpy at 298.15 K (kcal/mol): -1695.597716481
Atomization free energy at 298.15 K (kcal/mol): -1560.946835261