Molecule SMILES: CCC1=NCCCCO1
Rotational constants A, B, C (GHz): 2.8962, 1.19528, 0.95192
Dipole moment mu (Debye): 1.8096
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1334.8496
Zero-point vibrational energy (Hartree): 0.19544
Internal energy at 0 K (Hartree): -404.371084
Internal energy at 298.15 K (Hartree): -404.361872
Enthalpy at 298.15 K (Hartree): -404.360928
Free energy at 298.15 K (Hartree): -404.405517
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -2065.565727719
Atomization energy at 298.15 K (kcal/mol): -2079.3376677421
Atomization enthalpy at 298.15 K (kcal/mol): -2091.785563775
Atomization free energy at 298.15 K (kcal/mol): -1917.553297362