Molecule SMILES: O=CN1C2CCC12C=O
Rotational constants A, B, C (GHz): 3.27207, 1.21593, 1.0451
Dipole moment mu (Debye): 1.1788
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1138.9084
Zero-point vibrational energy (Hartree): 0.123046
Internal energy at 0 K (Hartree): -437.870691
Internal energy at 298.15 K (Hartree): -437.862519
Enthalpy at 298.15 K (Hartree): -437.861575
Free energy at 298.15 K (Hartree): -437.903829
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1615.9166236611
Atomization energy at 298.15 K (kcal/mol): -1625.009229071
Atomization enthalpy at 298.15 K (kcal/mol): -1633.899149074
Atomization free energy at 298.15 K (kcal/mol): -1506.948430793