Molecule SMILES: CCCCC1CN=CO1
Rotational constants A, B, C (GHz): 4.95775, 0.66888, 0.62574
Dipole moment mu (Debye): 1.8899
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1849.5341
Zero-point vibrational energy (Hartree): 0.194723
Internal energy at 0 K (Hartree): -404.376354
Internal energy at 298.15 K (Hartree): -404.3667
Enthalpy at 298.15 K (Hartree): -404.365756
Free energy at 298.15 K (Hartree): -404.412331
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -2068.8727001491
Atomization energy at 298.15 K (kcal/mol): -2082.3672811941
Atomization enthalpy at 298.15 K (kcal/mol): -2094.815177227
Atomization free energy at 298.15 K (kcal/mol): -1921.8291436881