Molecule SMILES: CCCCN1CC1C
Rotational constants A, B, C (GHz): 5.56657, 0.78346, 0.73302
Dipole moment mu (Debye): 1.1511
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1651.588
Zero-point vibrational energy (Hartree): 0.210699
Internal energy at 0 K (Hartree): -330.306366
Internal energy at 298.15 K (Hartree): -330.296452
Enthalpy at 298.15 K (Hartree): -330.295508
Free energy at 298.15 K (Hartree): -330.341754
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -2065.1358840541
Atomization energy at 298.15 K (kcal/mol): -2079.355865503
Atomization enthalpy at 298.15 K (kcal/mol): -2092.39738505
Atomization free energy at 298.15 K (kcal/mol): -1913.734905097