Molecule SMILES: NC(=O)C12OCC1C2O
Rotational constants A, B, C (GHz): 2.79223, 1.39903, 1.18014
Dipole moment mu (Debye): 3.574
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1067.5538
Zero-point vibrational energy (Hartree): 0.123622
Internal energy at 0 K (Hartree): -475.005921
Internal energy at 298.15 K (Hartree): -474.997403
Enthalpy at 298.15 K (Hartree): -474.996458
Free energy at 298.15 K (Hartree): -475.039123
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1564.0988129681
Atomization energy at 298.15 K (kcal/mol): -1572.973672755
Atomization enthalpy at 298.15 K (kcal/mol): -1581.862965249
Atomization free energy at 298.15 K (kcal/mol): -1454.914757004