Molecule SMILES: CCCCN1C(C)C1C
Rotational constants A, B, C (GHz): 3.143, 0.70418, 0.6545
Dipole moment mu (Debye): 1.2486
Isotropic polarizability alpha (Bohr^3): 94.16
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1912.2002
Zero-point vibrational energy (Hartree): 0.238439
Internal energy at 0 K (Hartree): -369.594943
Internal energy at 298.15 K (Hartree): -369.583416
Enthalpy at 298.15 K (Hartree): -369.582472
Free energy at 298.15 K (Hartree): -369.632577
Heat capacity at 298.15 K (cal/mol K): 41.451
Atomization energy at 0 K (kcal/mol): -2342.029877885
Atomization energy at 298.15 K (kcal/mol): -2357.9039730581
Atomization enthalpy at 298.15 K (kcal/mol): -2372.723853111
Atomization free energy at 298.15 K (kcal/mol): -2169.5402039651