Molecule SMILES: OCCN1CC(O)C1=O
Rotational constants A, B, C (GHz): 2.70275, 1.07964, 0.88067
Dipole moment mu (Debye): 2.6253
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1336.1014
Zero-point vibrational energy (Hartree): 0.146488
Internal energy at 0 K (Hartree): -476.226606
Internal energy at 298.15 K (Hartree): -476.216855
Enthalpy at 298.15 K (Hartree): -476.21591
Free energy at 298.15 K (Hartree): -476.262406
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1702.2380167191
Atomization energy at 298.15 K (kcal/mol): -1712.116263397
Atomization enthalpy at 298.15 K (kcal/mol): -1722.191547901
Atomization free energy at 298.15 K (kcal/mol): -1581.313267365