Molecule SMILES: CCCC(=NO)CCO
Rotational constants A, B, C (GHz): 2.41716, 0.7707, 0.61862
Dipole moment mu (Debye): 1.1346
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1854.1118
Zero-point vibrational energy (Hartree): 0.191591
Internal energy at 0 K (Hartree): -441.447955
Internal energy at 298.15 K (Hartree): -441.436801
Enthalpy at 298.15 K (Hartree): -441.435856
Free energy at 298.15 K (Hartree): -441.485078
Heat capacity at 298.15 K (cal/mol K): 39.61
Atomization energy at 0 K (kcal/mol): -1977.1271192951
Atomization energy at 298.15 K (kcal/mol): -1989.6798093311
Atomization enthalpy at 298.15 K (kcal/mol): -2002.1270778551
Atomization free energy at 298.15 K (kcal/mol): -1830.5466644761