Molecule SMILES: OC1C(O)C1(O)C1CN1
Rotational constants A, B, C (GHz): 3.17307, 1.13553, 1.04484
Dipole moment mu (Debye): 3.5672
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1200.0633
Zero-point vibrational energy (Hartree): 0.146601
Internal energy at 0 K (Hartree): -476.152393
Internal energy at 298.15 K (Hartree): -476.143442
Enthalpy at 298.15 K (Hartree): -476.142497
Free energy at 298.15 K (Hartree): -476.185931
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1655.6686913021
Atomization energy at 298.15 K (kcal/mol): -1666.04894518
Atomization enthalpy at 298.15 K (kcal/mol): -1676.124229684
Atomization free energy at 298.15 K (kcal/mol): -1533.32451659