Molecule SMILES: NC(=O)COCC1CO1
Rotational constants A, B, C (GHz): 2.56468, 1.09459, 0.93488
Dipole moment mu (Debye): 2.2197
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1289.1344
Zero-point vibrational energy (Hartree): 0.146094
Internal energy at 0 K (Hartree): -476.21342
Internal energy at 298.15 K (Hartree): -476.203829
Enthalpy at 298.15 K (Hartree): -476.202885
Free energy at 298.15 K (Hartree): -476.249385
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1693.963683045
Atomization energy at 298.15 K (kcal/mol): -1703.942331163
Atomization enthalpy at 298.15 K (kcal/mol): -1714.018243176
Atomization free energy at 298.15 K (kcal/mol): -1573.142472676