Molecule SMILES: N=COC1(CC=O)CC1
Rotational constants A, B, C (GHz): 2.242, 1.13534, 0.84614
Dipole moment mu (Debye): 3.9614
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1369.6026
Zero-point vibrational energy (Hartree): 0.144684
Internal energy at 0 K (Hartree): -439.071393
Internal energy at 298.15 K (Hartree): -439.061869
Enthalpy at 298.15 K (Hartree): -439.060925
Free energy at 298.15 K (Hartree): -439.107147
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1741.516315065
Atomization energy at 298.15 K (kcal/mol): -1751.5376337951
Atomization enthalpy at 298.15 K (kcal/mol): -1761.613545808
Atomization free energy at 298.15 K (kcal/mol): -1620.818723969