Molecule SMILES: CC(C)C(C=O)C(N)=O
Rotational constants A, B, C (GHz): 1.95253, 1.42624, 0.92107
Dipole moment mu (Debye): 1.1978
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1310.0713
Zero-point vibrational energy (Hartree): 0.168379
Internal energy at 0 K (Hartree): -440.338066
Internal energy at 298.15 K (Hartree): -440.327692
Enthalpy at 298.15 K (Hartree): -440.326748
Free energy at 298.15 K (Hartree): -440.373626
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -1908.5134027081
Atomization energy at 298.15 K (kcal/mol): -1919.7784442761
Atomization enthalpy at 298.15 K (kcal/mol): -1931.0403482991
Atomization free energy at 298.15 K (kcal/mol): -1774.3231130941