Molecule SMILES: COCC1CC1N1CC1
Rotational constants A, B, C (GHz): 3.58417, 0.7895, 0.70699
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1681.6783
Zero-point vibrational energy (Hartree): 0.192901
Internal energy at 0 K (Hartree): -404.284392
Internal energy at 298.15 K (Hartree): -404.274558
Enthalpy at 298.15 K (Hartree): -404.273614
Free energy at 298.15 K (Hartree): -404.320187
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -2011.1657174911
Atomization energy at 298.15 K (kcal/mol): -2024.547346916
Atomization enthalpy at 298.15 K (kcal/mol): -2036.995242949
Atomization free energy at 298.15 K (kcal/mol): -1864.007954392