Molecule SMILES: CCCC1CCN=CO1
Rotational constants A, B, C (GHz): 4.3062, 0.8331, 0.73114
Dipole moment mu (Debye): 2.2943
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1611.8904
Zero-point vibrational energy (Hartree): 0.195419
Internal energy at 0 K (Hartree): -404.377034
Internal energy at 298.15 K (Hartree): -404.367768
Enthalpy at 298.15 K (Hartree): -404.366824
Free energy at 298.15 K (Hartree): -404.411636
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -2069.299406269
Atomization energy at 298.15 K (kcal/mol): -2083.0374608061
Atomization enthalpy at 298.15 K (kcal/mol): -2095.485356839
Atomization free energy at 298.15 K (kcal/mol): -1921.3930249331