Molecule SMILES: CC(=O)Oc1cnco1
Rotational constants A, B, C (GHz): 5.01015, 1.01739, 0.97331
Dipole moment mu (Debye): 2.9215
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1209.8119
Zero-point vibrational energy (Hartree): 0.100149
Internal energy at 0 K (Hartree): -473.878636
Internal energy at 298.15 K (Hartree): -473.870559
Enthalpy at 298.15 K (Hartree): -473.869615
Free energy at 298.15 K (Hartree): -473.912834
Heat capacity at 298.15 K (cal/mol K): 27.806
Atomization energy at 0 K (kcal/mol): -1484.5689498171
Atomization energy at 298.15 K (kcal/mol): -1491.943435585
Atomization enthalpy at 298.15 K (kcal/mol): -1499.647363578
Atomization free energy at 298.15 K (kcal/mol): -1389.380854589