Molecule SMILES: CC1NC(=O)OC1CO
Rotational constants A, B, C (GHz): 2.36788, 1.36546, 0.96245
Dipole moment mu (Debye): 4.4218
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1220.7943
Zero-point vibrational energy (Hartree): 0.148521
Internal energy at 0 K (Hartree): -476.273629
Internal energy at 298.15 K (Hartree): -476.26492
Enthalpy at 298.15 K (Hartree): -476.263975
Free energy at 298.15 K (Hartree): -476.307233
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1731.7453724261
Atomization energy at 298.15 K (kcal/mol): -1742.277483482
Atomization enthalpy at 298.15 K (kcal/mol): -1752.352767986
Atomization free energy at 298.15 K (kcal/mol): -1609.442613308