Molecule SMILES: OC1CCN2CC12C=O
Rotational constants A, B, C (GHz): 2.49221, 1.55514, 1.14842
Dipole moment mu (Debye): 4.7199
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1089.596
Zero-point vibrational energy (Hartree): 0.147375
Internal energy at 0 K (Hartree): -439.06825
Internal energy at 298.15 K (Hartree): -439.059845
Enthalpy at 298.15 K (Hartree): -439.058901
Free energy at 298.15 K (Hartree): -439.101386
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1739.544054278
Atomization energy at 298.15 K (kcal/mol): -1750.267555579
Atomization enthalpy at 298.15 K (kcal/mol): -1760.343467592
Atomization free energy at 298.15 K (kcal/mol): -1617.20364462