Molecule SMILES: NC(=O)C1C2OCOC12
Rotational constants A, B, C (GHz): 3.17886, 1.38822, 1.27757
Dipole moment mu (Debye): 3.8587
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1015.492
Zero-point vibrational energy (Hartree): 0.125279
Internal energy at 0 K (Hartree): -475.022773
Internal energy at 298.15 K (Hartree): -475.014999
Enthalpy at 298.15 K (Hartree): -475.014055
Free energy at 298.15 K (Hartree): -475.055684
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1574.673594636
Atomization energy at 298.15 K (kcal/mol): -1584.015321119
Atomization enthalpy at 298.15 K (kcal/mol): -1592.905241122
Atomization free energy at 298.15 K (kcal/mol): -1465.306933553