Molecule SMILES: O=C1CNCC11CCO1
Rotational constants A, B, C (GHz): 2.65294, 1.63422, 1.25508
Dipole moment mu (Debye): 1.8986
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1039.5473
Zero-point vibrational energy (Hartree): 0.148798
Internal energy at 0 K (Hartree): -439.077857
Internal energy at 298.15 K (Hartree): -439.06982
Enthalpy at 298.15 K (Hartree): -439.068876
Free energy at 298.15 K (Hartree): -439.110973
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1745.572533241
Atomization energy at 298.15 K (kcal/mol): -1756.5269578541
Atomization enthalpy at 298.15 K (kcal/mol): -1766.602869867
Atomization free energy at 298.15 K (kcal/mol): -1623.219573403