Molecule SMILES: OCC1CCN1CC=O
Rotational constants A, B, C (GHz): 2.30761, 1.17323, 0.8902
Dipole moment mu (Debye): 3.0518
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1341.2556
Zero-point vibrational energy (Hartree): 0.169545
Internal energy at 0 K (Hartree): -440.262202
Internal energy at 298.15 K (Hartree): -440.252751
Enthalpy at 298.15 K (Hartree): -440.251807
Free energy at 298.15 K (Hartree): -440.29754
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -1860.908059932
Atomization energy at 298.15 K (kcal/mol): -1872.752292307
Atomization enthalpy at 298.15 K (kcal/mol): -1884.01419633
Atomization free energy at 298.15 K (kcal/mol): -1726.5784633201