Molecule SMILES: c1coc(n1)NCC=O
Rotational constants A, B, C (GHz): 4.41002, 0.97914, 0.8328
Dipole moment mu (Debye): 3.8843
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1304.7489
Zero-point vibrational energy (Hartree): 0.112647
Internal energy at 0 K (Hartree): -453.97519
Internal energy at 298.15 K (Hartree): -453.96702
Enthalpy at 298.15 K (Hartree): -453.966076
Free energy at 298.15 K (Hartree): -454.009227
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1532.886515308
Atomization energy at 298.15 K (kcal/mol): -1541.091195483
Atomization enthalpy at 298.15 K (kcal/mol): -1549.388119481
Atomization free energy at 298.15 K (kcal/mol): -1430.8598269981