Molecule SMILES: c1coc2c1NC(=O)C2
Rotational constants A, B, C (GHz): 4.99165, 1.29092, 1.03225
Dipole moment mu (Debye): 3.0184
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1059.428
Zero-point vibrational energy (Hartree): 0.102969
Internal energy at 0 K (Hartree): -436.739811
Internal energy at 298.15 K (Hartree): -436.732888
Enthalpy at 298.15 K (Hartree): -436.731944
Free energy at 298.15 K (Hartree): -436.771429
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1534.130865655
Atomization energy at 298.15 K (kcal/mol): -1542.230124318
Atomization enthalpy at 298.15 K (kcal/mol): -1549.934052311
Atomization free energy at 298.15 K (kcal/mol): -1437.5798208791