Molecule SMILES: c1coc2c1C(=O)NC2
Rotational constants A, B, C (GHz): 3.40159, 1.62625, 1.10812
Dipole moment mu (Debye): 3.5424
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1001.1162
Zero-point vibrational energy (Hartree): 0.103782
Internal energy at 0 K (Hartree): -436.744981
Internal energy at 298.15 K (Hartree): -436.738133
Enthalpy at 298.15 K (Hartree): -436.737189
Free energy at 298.15 K (Hartree): -436.776647
Heat capacity at 298.15 K (cal/mol K): 25.807
Atomization energy at 0 K (kcal/mol): -1537.375087185
Atomization energy at 298.15 K (kcal/mol): -1545.5214090231
Atomization enthalpy at 298.15 K (kcal/mol): -1553.225337016
Atomization free energy at 298.15 K (kcal/mol): -1440.8541628411