Molecule SMILES: c1cnoc1CC(=O)N
Rotational constants A, B, C (GHz): 4.32184, 1.02384, 0.90541
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1237.6662
Zero-point vibrational energy (Hartree): 0.113305
Internal energy at 0 K (Hartree): -453.977436
Internal energy at 298.15 K (Hartree): -453.969325
Enthalpy at 298.15 K (Hartree): -453.968381
Free energy at 298.15 K (Hartree): -454.011464
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1534.2959005221
Atomization energy at 298.15 K (kcal/mol): -1542.5376037281
Atomization enthalpy at 298.15 K (kcal/mol): -1550.834527726
Atomization free energy at 298.15 K (kcal/mol): -1432.2635646311