Molecule SMILES: O=C1CCC1N1CCC1
Rotational constants A, B, C (GHz): 3.36472, 1.15397, 0.90176
Dipole moment mu (Debye): 2.6128
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1309.6914
Zero-point vibrational energy (Hartree): 0.170629
Internal energy at 0 K (Hartree): -403.126439
Internal energy at 298.15 K (Hartree): -403.117805
Enthalpy at 298.15 K (Hartree): -403.116861
Free energy at 298.15 K (Hartree): -403.160624
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1912.3914083281
Atomization energy at 298.15 K (kcal/mol): -1924.748943065
Atomization enthalpy at 298.15 K (kcal/mol): -1936.010847088
Atomization free energy at 298.15 K (kcal/mol): -1777.5943175111