Molecule SMILES: CC1=NCCCCCO1
Rotational constants A, B, C (GHz): 2.28307, 1.59206, 1.11012
Dipole moment mu (Debye): 2.085
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1188.8295
Zero-point vibrational energy (Hartree): 0.19561
Internal energy at 0 K (Hartree): -404.365978
Internal energy at 298.15 K (Hartree): -404.357063
Enthalpy at 298.15 K (Hartree): -404.356119
Free energy at 298.15 K (Hartree): -404.399259
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -2062.361666765
Atomization energy at 298.15 K (kcal/mol): -2076.319976961
Atomization enthalpy at 298.15 K (kcal/mol): -2088.767872994
Atomization free energy at 298.15 K (kcal/mol): -1913.62634604