Molecule SMILES: c1coc(=O)n1C2CC2
Rotational constants A, B, C (GHz): 3.52979, 1.41243, 1.09716
Dipole moment mu (Debye): 4.3987
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1077.6208
Zero-point vibrational energy (Hartree): 0.125383
Internal energy at 0 K (Hartree): -437.916212
Internal energy at 298.15 K (Hartree): -437.908706
Enthalpy at 298.15 K (Hartree): -437.907762
Free energy at 298.15 K (Hartree): -437.948866
Heat capacity at 298.15 K (cal/mol K): 28.509
Atomization energy at 0 K (kcal/mol): -1644.48146085
Atomization energy at 298.15 K (kcal/mol): -1653.991987254
Atomization enthalpy at 298.15 K (kcal/mol): -1662.881907257
Atomization free energy at 298.15 K (kcal/mol): -1535.209553626