Molecule SMILES: CCC(O)C1=NON=C1
Rotational constants A, B, C (GHz): 4.00096, 0.97137, 0.84835
Dipole moment mu (Debye): 2.8765
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1354.4119
Zero-point vibrational energy (Hartree): 0.134967
Internal energy at 0 K (Hartree): -455.105275
Internal energy at 298.15 K (Hartree): -455.096455
Enthalpy at 298.15 K (Hartree): -455.095511
Free energy at 298.15 K (Hartree): -455.139779
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1614.1734036591
Atomization energy at 298.15 K (kcal/mol): -1623.7473084721
Atomization enthalpy at 298.15 K (kcal/mol): -1633.23022448
Atomization free energy at 298.15 K (kcal/mol): -1499.0688002801