Molecule SMILES: CC1NC(=O)OCC1O
Rotational constants A, B, C (GHz): 2.4436, 1.54562, 1.15148
Dipole moment mu (Debye): 4.1707
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1096.7319
Zero-point vibrational energy (Hartree): 0.148706
Internal energy at 0 K (Hartree): -476.272864
Internal energy at 298.15 K (Hartree): -476.264276
Enthalpy at 298.15 K (Hartree): -476.263332
Free energy at 298.15 K (Hartree): -476.306171
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1731.2653280411
Atomization energy at 298.15 K (kcal/mol): -1741.873367686
Atomization enthalpy at 298.15 K (kcal/mol): -1751.949279699
Atomization free energy at 298.15 K (kcal/mol): -1608.77619875