Molecule SMILES: C1COC(=N1)CC=O
Rotational constants A, B, C (GHz): 6.22519, 1.14588, 0.99944
Dipole moment mu (Debye): 3.8264
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1118.9433
Zero-point vibrational energy (Hartree): 0.118567
Internal energy at 0 K (Hartree): -399.825597
Internal energy at 298.15 K (Hartree): -399.817796
Enthalpy at 298.15 K (Hartree): -399.816852
Free energy at 298.15 K (Hartree): -399.859527
Heat capacity at 298.15 K (cal/mol K): 26.251
Atomization energy at 0 K (kcal/mol): -1491.467783763
Atomization energy at 298.15 K (kcal/mol): -1499.904014759
Atomization enthalpy at 298.15 K (kcal/mol): -1508.201566266
Atomization free energy at 298.15 K (kcal/mol): -1392.123696428