Molecule SMILES: c1coc(c1CC=O)N
Rotational constants A, B, C (GHz): 3.19075, 1.30481, 0.98755
Dipole moment mu (Debye): 1.9602
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1150.743
Zero-point vibrational energy (Hartree): 0.124021
Internal energy at 0 K (Hartree): -437.920759
Internal energy at 298.15 K (Hartree): -437.912344
Enthalpy at 298.15 K (Hartree): -437.9114
Free energy at 298.15 K (Hartree): -437.954002
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1647.334744273
Atomization energy at 298.15 K (kcal/mol): -1656.2748649961
Atomization enthalpy at 298.15 K (kcal/mol): -1665.164784999
Atomization free energy at 298.15 K (kcal/mol): -1538.43243985