Molecule SMILES: OCC1(CN2CC12)C=O
Rotational constants A, B, C (GHz): 2.88292, 1.34226, 1.12557
Dipole moment mu (Debye): 2.0389
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1115.0405
Zero-point vibrational energy (Hartree): 0.147265
Internal energy at 0 K (Hartree): -439.035183
Internal energy at 298.15 K (Hartree): -439.026837
Enthalpy at 298.15 K (Hartree): -439.025893
Free energy at 298.15 K (Hartree): -439.068198
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1718.7942141751
Atomization energy at 298.15 K (kcal/mol): -1729.554738507
Atomization enthalpy at 298.15 K (kcal/mol): -1739.63065052
Atomization free energy at 298.15 K (kcal/mol): -1596.377875928