Molecule SMILES: NC12CC(OC1=O)C2O
Rotational constants A, B, C (GHz): 2.10464, 1.84445, 1.68809
Dipole moment mu (Debye): 3.1469
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 919.3611
Zero-point vibrational energy (Hartree): 0.125215
Internal energy at 0 K (Hartree): -475.030115
Internal energy at 298.15 K (Hartree): -475.022366
Enthalpy at 298.15 K (Hartree): -475.021422
Free energy at 298.15 K (Hartree): -475.062108
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -1579.2807657141
Atomization energy at 298.15 K (kcal/mol): -1588.638179922
Atomization enthalpy at 298.15 K (kcal/mol): -1597.528099925
Atomization free energy at 298.15 K (kcal/mol): -1469.338051369