Molecule SMILES: CCC(C(C)=O)C(N)=O
Rotational constants A, B, C (GHz): 1.80779, 1.46962, 0.96337
Dipole moment mu (Debye): 4.806
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1304.3276
Zero-point vibrational energy (Hartree): 0.167674
Internal energy at 0 K (Hartree): -440.347153
Internal energy at 298.15 K (Hartree): -440.33616
Enthalpy at 298.15 K (Hartree): -440.335216
Free energy at 298.15 K (Hartree): -440.384407
Heat capacity at 298.15 K (cal/mol K): 38.383
Atomization energy at 0 K (kcal/mol): -1914.2155769911
Atomization energy at 298.15 K (kcal/mol): -1925.092190488
Atomization enthalpy at 298.15 K (kcal/mol): -1936.354094511
Atomization free energy at 298.15 K (kcal/mol): -1781.0882876231