Molecule SMILES: COCCCCN1CC1
Rotational constants A, B, C (GHz): 7.93001, 0.44155, 0.43303
Dipole moment mu (Debye): 0.8831
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 2566.374
Zero-point vibrational energy (Hartree): 0.215874
Internal energy at 0 K (Hartree): -405.5059
Internal energy at 298.15 K (Hartree): -405.49504
Enthalpy at 298.15 K (Hartree): -405.494096
Free energy at 298.15 K (Hartree): -405.543396
Heat capacity at 298.15 K (cal/mol K): 37.933
Atomization energy at 0 K (kcal/mol): -2149.8213611491
Atomization energy at 298.15 K (kcal/mol): -2164.3362718281
Atomization enthalpy at 298.15 K (kcal/mol): -2177.970159871
Atomization free energy at 298.15 K (kcal/mol): -1990.360029087