Molecule SMILES: OCC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.73176, 1.68547, 1.33959
Dipole moment mu (Debye): 3.0817
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 905.483
Zero-point vibrational energy (Hartree): 0.119058
Internal energy at 0 K (Hartree): -399.781764
Internal energy at 298.15 K (Hartree): -399.77431
Enthalpy at 298.15 K (Hartree): -399.773366
Free energy at 298.15 K (Hartree): -399.813856
Heat capacity at 298.15 K (cal/mol K): 27.492
Atomization energy at 0 K (kcal/mol): -1463.9621817661
Atomization energy at 298.15 K (kcal/mol): -1472.616158385
Atomization enthalpy at 298.15 K (kcal/mol): -1480.913709892
Atomization free energy at 298.15 K (kcal/mol): -1363.4647328891