Molecule SMILES: CN=C1CCCCCO1
Rotational constants A, B, C (GHz): 3.12269, 1.16072, 0.91573
Dipole moment mu (Debye): 2.8072
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1348.4975
Zero-point vibrational energy (Hartree): 0.195526
Internal energy at 0 K (Hartree): -404.363354
Internal energy at 298.15 K (Hartree): -404.354052
Enthalpy at 298.15 K (Hartree): -404.353108
Free energy at 298.15 K (Hartree): -404.39791
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -2060.7150831491
Atomization energy at 298.15 K (kcal/mol): -2074.4305473621
Atomization enthalpy at 298.15 K (kcal/mol): -2086.878443395
Atomization free energy at 298.15 K (kcal/mol): -1912.7798363991