Molecule SMILES: NC(=O)C1OC1CCO
Rotational constants A, B, C (GHz): 3.05558, 0.83373, 0.77022
Dipole moment mu (Debye): 2.3147
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1509.332
Zero-point vibrational energy (Hartree): 0.146306
Internal energy at 0 K (Hartree): -476.227917
Internal energy at 298.15 K (Hartree): -476.218209
Enthalpy at 298.15 K (Hartree): -476.217265
Free energy at 298.15 K (Hartree): -476.263361
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1703.060681018
Atomization energy at 298.15 K (kcal/mol): -1712.965910583
Atomization enthalpy at 298.15 K (kcal/mol): -1723.041822596
Atomization free energy at 298.15 K (kcal/mol): -1581.91253846