Molecule SMILES: CCCC(=NO)C(C)C
Rotational constants A, B, C (GHz): 2.03289, 0.9818, 0.75779
Dipole moment mu (Debye): 0.473
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1656.6481
Zero-point vibrational energy (Hartree): 0.21449
Internal energy at 0 K (Hartree): -405.525466
Internal energy at 298.15 K (Hartree): -405.514037
Enthalpy at 298.15 K (Hartree): -405.513093
Free energy at 298.15 K (Hartree): -405.562302
Heat capacity at 298.15 K (cal/mol K): 41.581
Atomization energy at 0 K (kcal/mol): -2162.099202243
Atomization energy at 298.15 K (kcal/mol): -2176.257060301
Atomization enthalpy at 298.15 K (kcal/mol): -2189.8909483441
Atomization free energy at 298.15 K (kcal/mol): -2002.223714241