Molecule SMILES: CC(=NO)CCCC#C
Rotational constants A, B, C (GHz): 4.65753, 0.55344, 0.54191
Dipole moment mu (Debye): 0.6207
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 2041.9251
Zero-point vibrational energy (Hartree): 0.167069
Internal energy at 0 K (Hartree): -403.084465
Internal energy at 298.15 K (Hartree): -403.073547
Enthalpy at 298.15 K (Hartree): -403.072603
Free energy at 298.15 K (Hartree): -403.12179
Heat capacity at 298.15 K (cal/mol K): 38.483
Atomization energy at 0 K (kcal/mol): -1886.0523455621
Atomization energy at 298.15 K (kcal/mol): -1896.9766497431
Atomization enthalpy at 298.15 K (kcal/mol): -1908.238553766
Atomization free energy at 298.15 K (kcal/mol): -1753.2256330051