Molecule SMILES: CCCC(=NO)C
Rotational constants A, B, C (GHz): 6.2683, 1.20744, 1.0926
Dipole moment mu (Debye): 0.7013
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1110.8362
Zero-point vibrational energy (Hartree): 0.157642
Internal energy at 0 K (Hartree): -326.951186
Internal energy at 298.15 K (Hartree): -326.942216
Enthalpy at 298.15 K (Hartree): -326.941272
Free energy at 298.15 K (Hartree): -326.984994
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1610.1146754471
Atomization energy at 298.15 K (kcal/mol): -1620.483006654
Atomization enthalpy at 298.15 K (kcal/mol): -1630.560173685
Atomization free energy at 298.15 K (kcal/mol): -1493.335250547