Molecule SMILES: CCCCC(=NO)CO
Rotational constants A, B, C (GHz): 3.43165, 0.6358, 0.57935
Dipole moment mu (Debye): 1.5181
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1986.3645
Zero-point vibrational energy (Hartree): 0.191951
Internal energy at 0 K (Hartree): -441.447408
Internal energy at 298.15 K (Hartree): -441.436451
Enthalpy at 298.15 K (Hartree): -441.435507
Free energy at 298.15 K (Hartree): -441.484401
Heat capacity at 298.15 K (cal/mol K): 39.165
Atomization energy at 0 K (kcal/mol): -1976.7838718721
Atomization energy at 298.15 K (kcal/mol): -1989.460181181
Atomization enthalpy at 298.15 K (kcal/mol): -2001.908077214
Atomization free energy at 298.15 K (kcal/mol): -1830.1218408831