Molecule SMILES: C(C1CCCO1)N1CC1
Rotational constants A, B, C (GHz): 4.33777, 0.91571, 0.80168
Dipole moment mu (Debye): 1.4561
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1485.7762
Zero-point vibrational energy (Hartree): 0.195695
Internal energy at 0 K (Hartree): -404.321934
Internal energy at 298.15 K (Hartree): -404.313042
Enthalpy at 298.15 K (Hartree): -404.312098
Free energy at 298.15 K (Hartree): -404.356772
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -2034.7236603691
Atomization energy at 298.15 K (kcal/mol): -2048.6964032721
Atomization enthalpy at 298.15 K (kcal/mol): -2061.144299305
Atomization free energy at 298.15 K (kcal/mol): -1886.965371157