Molecule SMILES: OC1(CN2CCC12)C=O
Rotational constants A, B, C (GHz): 3.70055, 1.21488, 1.13224
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1119.862
Zero-point vibrational energy (Hartree): 0.147398
Internal energy at 0 K (Hartree): -439.044265
Internal energy at 298.15 K (Hartree): -439.036228
Enthalpy at 298.15 K (Hartree): -439.035284
Free energy at 298.15 K (Hartree): -439.077242
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1724.493250913
Atomization energy at 298.15 K (kcal/mol): -1735.4476755261
Atomization enthalpy at 298.15 K (kcal/mol): -1745.523587539
Atomization free energy at 298.15 K (kcal/mol): -1602.053067324