Molecule SMILES: CC(C(C)=O)C(N)=O
Rotational constants A, B, C (GHz): 3.0262, 1.47451, 1.34253
Dipole moment mu (Debye): 2.3927
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1010.4671
Zero-point vibrational energy (Hartree): 0.140179
Internal energy at 0 K (Hartree): -401.063255
Internal energy at 298.15 K (Hartree): -401.054011
Enthalpy at 298.15 K (Hartree): -401.053067
Free energy at 298.15 K (Hartree): -401.097708
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1640.2576977711
Atomization energy at 298.15 K (kcal/mol): -1649.565538768
Atomization enthalpy at 298.15 K (kcal/mol): -1659.049082285
Atomization free energy at 298.15 K (kcal/mol): -1527.870835871