Molecule SMILES: c1coc2c1CC(=O)N2
Rotational constants A, B, C (GHz): 4.97033, 1.29952, 1.03677
Dipole moment mu (Debye): 2.483
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1056.9541
Zero-point vibrational energy (Hartree): 0.102712
Internal energy at 0 K (Hartree): -436.740991
Internal energy at 298.15 K (Hartree): -436.733957
Enthalpy at 298.15 K (Hartree): -436.733012
Free energy at 298.15 K (Hartree): -436.772855
Heat capacity at 298.15 K (cal/mol K): 26.616
Atomization energy at 0 K (kcal/mol): -1534.8713262751
Atomization energy at 298.15 K (kcal/mol): -1542.900931439
Atomization enthalpy at 298.15 K (kcal/mol): -1550.604231923
Atomization free energy at 298.15 K (kcal/mol): -1438.474648713