Molecule SMILES: C1CC1OC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.99461, 0.92525, 0.79838
Dipole moment mu (Debye): 1.7613
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1411.6744
Zero-point vibrational energy (Hartree): 0.122892
Internal energy at 0 K (Hartree): -475.064552
Internal energy at 298.15 K (Hartree): -475.05544
Enthalpy at 298.15 K (Hartree): -475.054495
Free energy at 298.15 K (Hartree): -475.100246
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1600.890293147
Atomization energy at 298.15 K (kcal/mol): -1609.392412588
Atomization enthalpy at 298.15 K (kcal/mol): -1618.281705082
Atomization free energy at 298.15 K (kcal/mol): -1493.269989611