Molecule SMILES: CC(CCO)N1CC1
Rotational constants A, B, C (GHz): 3.53359, 1.11134, 0.9492
Dipole moment mu (Debye): 1.2449
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1289.5446
Zero-point vibrational energy (Hartree): 0.18732
Internal energy at 0 K (Hartree): -366.222953
Internal energy at 298.15 K (Hartree): -366.213366
Enthalpy at 298.15 K (Hartree): -366.212422
Free energy at 298.15 K (Hartree): -366.25816
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1876.4602429881
Atomization energy at 298.15 K (kcal/mol): -1889.1076868831
Atomization enthalpy at 298.15 K (kcal/mol): -1900.96321442
Atomization free energy at 298.15 K (kcal/mol): -1738.060623002