Molecule SMILES: CCCC1=NCC(C)O1
Rotational constants A, B, C (GHz): 4.5968, 0.77314, 0.7067
Dipole moment mu (Debye): 1.2889
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1708.1491
Zero-point vibrational energy (Hartree): 0.193795
Internal energy at 0 K (Hartree): -404.389315
Internal energy at 298.15 K (Hartree): -404.379363
Enthalpy at 298.15 K (Hartree): -404.378419
Free energy at 298.15 K (Hartree): -404.425515
Heat capacity at 298.15 K (cal/mol K): 35.629
Atomization energy at 0 K (kcal/mol): -2077.005844298
Atomization energy at 298.15 K (kcal/mol): -2090.3134276611
Atomization enthalpy at 298.15 K (kcal/mol): -2102.761323694
Atomization free energy at 298.15 K (kcal/mol): -1930.1022223441