Molecule SMILES: c1coc2c1C(=O)CN2
Rotational constants A, B, C (GHz): 3.31684, 1.64992, 1.11125
Dipole moment mu (Debye): 3.6312
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1000.3069
Zero-point vibrational energy (Hartree): 0.103596
Internal energy at 0 K (Hartree): -436.729987
Internal energy at 298.15 K (Hartree): -436.723381
Enthalpy at 298.15 K (Hartree): -436.722436
Free energy at 298.15 K (Hartree): -436.760982
Heat capacity at 298.15 K (cal/mol K): 25.922
Atomization energy at 0 K (kcal/mol): -1527.966217239
Atomization energy at 298.15 K (kcal/mol): -1536.264396255
Atomization enthalpy at 298.15 K (kcal/mol): -1543.967696739
Atomization free energy at 298.15 K (kcal/mol): -1431.0242343561