Molecule SMILES: OCC1N2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.53722, 1.55401, 1.15382
Dipole moment mu (Debye): 3.2387
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1080.8028
Zero-point vibrational energy (Hartree): 0.149551
Internal energy at 0 K (Hartree): -439.054665
Internal energy at 298.15 K (Hartree): -439.047057
Enthalpy at 298.15 K (Hartree): -439.046113
Free energy at 298.15 K (Hartree): -439.086979
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1731.019344513
Atomization energy at 298.15 K (kcal/mol): -1742.242970487
Atomization enthalpy at 298.15 K (kcal/mol): -1752.3188825
Atomization free energy at 298.15 K (kcal/mol): -1608.163122457