Molecule SMILES: CCCC12COCC1N2
Rotational constants A, B, C (GHz): 4.13111, 0.89777, 0.82836
Dipole moment mu (Debye): 1.1826
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1489.7426
Zero-point vibrational energy (Hartree): 0.195521
Internal energy at 0 K (Hartree): -404.337329
Internal energy at 298.15 K (Hartree): -404.328342
Enthalpy at 298.15 K (Hartree): -404.327397
Free energy at 298.15 K (Hartree): -404.371425
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -2044.3841614241
Atomization energy at 298.15 K (kcal/mol): -2058.2972909721
Atomization enthalpy at 298.15 K (kcal/mol): -2070.744559496
Atomization free energy at 298.15 K (kcal/mol): -1896.160260534