Molecule SMILES: CC(CC1CO1)N1CC1
Rotational constants A, B, C (GHz): 3.18265, 0.87002, 0.78393
Dipole moment mu (Debye): 2.7057
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1548.4361
Zero-point vibrational energy (Hartree): 0.193068
Internal energy at 0 K (Hartree): -404.289812
Internal energy at 298.15 K (Hartree): -404.280185
Enthalpy at 298.15 K (Hartree): -404.279241
Free energy at 298.15 K (Hartree): -404.325185
Heat capacity at 298.15 K (cal/mol K): 35.552
Atomization energy at 0 K (kcal/mol): -2014.5668162711
Atomization energy at 298.15 K (kcal/mol): -2028.0783400591
Atomization enthalpy at 298.15 K (kcal/mol): -2040.526236092
Atomization free energy at 298.15 K (kcal/mol): -1867.144244374