Molecule SMILES: CC(=O)c1cocn1
Rotational constants A, B, C (GHz): 5.0064, 1.59679, 1.21969
Dipole moment mu (Debye): 2.347
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 917.1143
Zero-point vibrational energy (Hartree): 0.095721
Internal energy at 0 K (Hartree): -398.652265
Internal energy at 298.15 K (Hartree): -398.645264
Enthalpy at 298.15 K (Hartree): -398.64432
Free energy at 298.15 K (Hartree): -398.68406
Heat capacity at 298.15 K (cal/mol K): 24.613
Atomization energy at 0 K (kcal/mol): -1383.0430136891
Atomization energy at 298.15 K (kcal/mol): -1390.204146397
Atomization enthalpy at 298.15 K (kcal/mol): -1397.315705894
Atomization free energy at 298.15 K (kcal/mol): -1295.730156411