Molecule SMILES: CCC(O)C1CN1C=O
Rotational constants A, B, C (GHz): 2.56668, 1.21649, 1.01452
Dipole moment mu (Debye): 2.6221
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1268.1358
Zero-point vibrational energy (Hartree): 0.169948
Internal energy at 0 K (Hartree): -440.284139
Internal energy at 298.15 K (Hartree): -440.274607
Enthalpy at 298.15 K (Hartree): -440.273663
Free energy at 298.15 K (Hartree): -440.318495
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -1874.6737248651
Atomization energy at 298.15 K (kcal/mol): -1886.467129011
Atomization enthalpy at 298.15 K (kcal/mol): -1897.729033034
Atomization free energy at 298.15 K (kcal/mol): -1739.727914415