Molecule SMILES: NC(=O)OC1CCCO1
Rotational constants A, B, C (GHz): 3.91176, 0.95117, 0.93591
Dipole moment mu (Debye): 3.6427
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1326.1643
Zero-point vibrational energy (Hartree): 0.148651
Internal energy at 0 K (Hartree): -476.281536
Internal energy at 298.15 K (Hartree): -476.272679
Enthalpy at 298.15 K (Hartree): -476.271734
Free energy at 298.15 K (Hartree): -476.31666
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1736.7070860891
Atomization energy at 298.15 K (kcal/mol): -1747.146325813
Atomization enthalpy at 298.15 K (kcal/mol): -1757.221610317
Atomization free energy at 298.15 K (kcal/mol): -1615.358140651