Molecule SMILES: OC1CN2CC12C=O
Rotational constants A, B, C (GHz): 3.75104, 1.68842, 1.41862
Dipole moment mu (Debye): 3.1741
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 884.0651
Zero-point vibrational energy (Hartree): 0.11776
Internal energy at 0 K (Hartree): -399.751485
Internal energy at 298.15 K (Hartree): -399.74396
Enthalpy at 298.15 K (Hartree): -399.743016
Free energy at 298.15 K (Hartree): -399.783378
Heat capacity at 298.15 K (cal/mol K): 27.421
Atomization energy at 0 K (kcal/mol): -1444.961836755
Atomization energy at 298.15 K (kcal/mol): -1453.571260235
Atomization enthalpy at 298.15 K (kcal/mol): -1461.868811742
Atomization free energy at 298.15 K (kcal/mol): -1344.339513587