Molecule SMILES: OCC1(NCC1O)C=O
Rotational constants A, B, C (GHz): 1.78766, 1.55326, 1.22192
Dipole moment mu (Debye): 1.6303
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1128.4616
Zero-point vibrational energy (Hartree): 0.146081
Internal energy at 0 K (Hartree): -476.189905
Internal energy at 298.15 K (Hartree): -476.180362
Enthalpy at 298.15 K (Hartree): -476.179418
Free energy at 298.15 K (Hartree): -476.225211
Heat capacity at 298.15 K (cal/mol K): 33.992
Atomization energy at 0 K (kcal/mol): -1679.2078089101
Atomization energy at 298.15 K (kcal/mol): -1689.2165774601
Atomization enthalpy at 298.15 K (kcal/mol): -1699.292489473
Atomization free energy at 298.15 K (kcal/mol): -1557.97307011