Molecule SMILES: CCCCOCC(=O)N
Rotational constants A, B, C (GHz): 6.36279, 0.48144, 0.45613
Dipole moment mu (Debye): 4.0682
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 2417.7211
Zero-point vibrational energy (Hartree): 0.191378
Internal energy at 0 K (Hartree): -441.512134
Internal energy at 298.15 K (Hartree): -441.500651
Enthalpy at 298.15 K (Hartree): -441.499707
Free energy at 298.15 K (Hartree): -441.551062
Heat capacity at 298.15 K (cal/mol K): 39.105
Atomization energy at 0 K (kcal/mol): -2017.4000194061
Atomization energy at 298.15 K (kcal/mol): -2029.746258981
Atomization enthalpy at 298.15 K (kcal/mol): -2042.194155014
Atomization free energy at 298.15 K (kcal/mol): -1871.9522183321