Molecule SMILES: CNC(=O)C1=CCOC1
Rotational constants A, B, C (GHz): 4.10118, 0.9648, 0.79273
Dipole moment mu (Debye): 2.1904
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1421.4281
Zero-point vibrational energy (Hartree): 0.147333
Internal energy at 0 K (Hartree): -439.117647
Internal energy at 298.15 K (Hartree): -439.10826
Enthalpy at 298.15 K (Hartree): -439.107315
Free energy at 298.15 K (Hartree): -439.153222
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1770.541116351
Atomization energy at 298.15 K (kcal/mol): -1780.648403814
Atomization enthalpy at 298.15 K (kcal/mol): -1790.723688318
Atomization free energy at 298.15 K (kcal/mol): -1649.731201144