Molecule SMILES: N=C1OC2(CCC12)C=O
Rotational constants A, B, C (GHz): 3.07866, 1.38943, 1.12785
Dipole moment mu (Debye): 0.881
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1076.4355
Zero-point vibrational energy (Hartree): 0.123681
Internal energy at 0 K (Hartree): -437.877047
Internal energy at 298.15 K (Hartree): -437.869223
Enthalpy at 298.15 K (Hartree): -437.868278
Free energy at 298.15 K (Hartree): -437.90977
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1619.905070865
Atomization energy at 298.15 K (kcal/mol): -1629.216049407
Atomization enthalpy at 298.15 K (kcal/mol): -1638.105341901
Atomization free energy at 298.15 K (kcal/mol): -1510.676461762