Molecule SMILES: OCC1(CC1O)NC=O
Rotational constants A, B, C (GHz): 2.31971, 1.45902, 1.17116
Dipole moment mu (Debye): 4.7527
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1106.1714
Zero-point vibrational energy (Hartree): 0.14758
Internal energy at 0 K (Hartree): -476.226058
Internal energy at 298.15 K (Hartree): -476.217306
Enthalpy at 298.15 K (Hartree): -476.216362
Free energy at 298.15 K (Hartree): -476.259358
Heat capacity at 298.15 K (cal/mol K): 33.295
Atomization energy at 0 K (kcal/mol): -1701.8941417871
Atomization energy at 298.15 K (kcal/mol): -1712.399269956
Atomization enthalpy at 298.15 K (kcal/mol): -1722.475181969
Atomization free energy at 298.15 K (kcal/mol): -1579.4006199331