Molecule SMILES: O=CN1CCC1C1CO1
Rotational constants A, B, C (GHz): 2.96759, 1.0899, 0.83637
Dipole moment mu (Debye): 2.4054
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1340.5675
Zero-point vibrational energy (Hartree): 0.14734
Internal energy at 0 K (Hartree): -439.066926
Internal energy at 298.15 K (Hartree): -439.058204
Enthalpy at 298.15 K (Hartree): -439.05726
Free energy at 298.15 K (Hartree): -439.101741
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1738.7132323621
Atomization energy at 298.15 K (kcal/mol): -1749.2378133101
Atomization enthalpy at 298.15 K (kcal/mol): -1759.313725323
Atomization free energy at 298.15 K (kcal/mol): -1617.426410315