Molecule SMILES: CC1(O)CCC1N1CC1
Rotational constants A, B, C (GHz): 2.58203, 1.28047, 1.08469
Dipole moment mu (Debye): 0.4676
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1239.0239
Zero-point vibrational energy (Hartree): 0.192911
Internal energy at 0 K (Hartree): -404.308653
Internal energy at 298.15 K (Hartree): -404.299202
Enthalpy at 298.15 K (Hartree): -404.298258
Free energy at 298.15 K (Hartree): -404.34274
Heat capacity at 298.15 K (cal/mol K): 36.365
Atomization energy at 0 K (kcal/mol): -2026.3897133401
Atomization energy at 298.15 K (kcal/mol): -2040.011678712
Atomization enthalpy at 298.15 K (kcal/mol): -2052.459574745
Atomization free energy at 298.15 K (kcal/mol): -1878.160164869